2'-(1,3-Benzodioxol-5-ylcarbonyl)-1'-(4-bromobenzoyl)-1',2'-dihydro-3a'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinolin]-2(1H)-one

ChemSpider ID: 2800717
Molecular Formula: C₃₄H₂₃BrN₂O₅
Average mass: 619.460815 Da
Monoisotopic mass: 618.079041 Da
Systematic name

2'-(1,3-Benzodioxol-5-ylcarbonyl)-1'-(4-bromobenzoyl)-1',2'-dihydro-3a'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinolin]-2(1H)-one
SMILES and InChIs

SMILES:

Brc1ccc(cc1)C(=O)C8N3c2ccccc2\C=C/C3C5(c4ccccc4NC5=O)C8C(=O)c6ccc7OCOc7c6 Copied

Std. InChI:

InChI=1S/C34H23BrN2O5/c35-22-13-9-20(10-14-22)32(39)30-29(31(38)21-11-15-26-27(17-21)42-18-41-26)34(23-6-2-3-7-24(23)36-33(34)40)28-16-12-19-5-1-4-8-25(19)37(28)30/h1-17,28-30H,18H2,(H,36,40) Copied

Std. InChIKey:

HZVQYKORUQUCSY-UHFFFAOYSA-N Copied
Cite this record
CSID:2800717, http://www.chemspider.com/Chemical-Structure.2800717.html (accessed 20:43, Jun 19, 2013) Copied

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Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	1.074	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	1.07	ACD/LogD (pH 7.4):	1.07
ACD/BCF (pH 5.5):	3.86	ACD/BCF (pH 7.4):	3.86
ACD/KOC (pH 5.5):	91.44	ACD/KOC (pH 7.4):	91.44
#H bond acceptors:	7	#H bond donors:	1
#Freely Rotating Bonds:	4	Polar Surface Area:	84.94 Å²
Index of Refraction:	1.775	Molar Refractivity:	157.939 cm³
Molar Volume:	378.212 cm³	Polarizability:	62.612 10^-24cm³
Surface Tension:	82.6419982910156 dyne/cm	Density:	1.638 g/cm³
Flash Point:	459.514 °C	Enthalpy of Vaporization:	121.512 kJ/mol
Boiling Point:	836.195 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

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Spectra

CIFs

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Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
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Ligand/binding/crystal Structure Databases	Metabolic Pathways
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Substance Vendors	Theoretical Properties
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Pharmacological Links

SimBioSys LASSO

Category	Target	PDB Code	LASSO Score
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.29
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.08
Kinases	EGFr, epidermal growth factor receptor	1m17	0.05
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.02
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.02
Serine Proteases	FXa, factor Xa	1f0r	0.02
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.01
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Serine Proteases	Thrombin	1ba8	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Serine Proteases	Trypsin	1bju	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Other Enzymes	HIVPR, HIV protease	1hpx	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00

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2'-(1,3-Benzodioxol-5-ylcarbonyl)-1'-(4-bromobenzoyl)-1',2'-dihydro-3a'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinolin]-2(1H)-one

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Std. InChI:

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2'-(1,3-Benzodioxol-5-ylcarbonyl)-1'-(4-bromobenzoyl)-1',2'-dihydro-3a'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinolin]-2(1H)-one

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