(3R)-2-[2-(4-chlorophenyl)ethyl]-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one

C32H27ClN2O — CID 41168726

IUPAC(3R)-2-[2-(4-chlorophenyl)ethyl]-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one
SMILESCc1ccc(-c2c([C@H]3c4ccccc4C(=O)N3CCc3ccc(Cl)cc3)c3ccccc3n2C)cc1
InChIInChI=1S/C32H27ClN2O/c1-21-11-15-23(16-12-21)30-29(27-9-5-6-10-28(27)34(30)2)31-25-7-3-4-8-26(25)32(36)35(31)20-19-22-13-17-24(33)18-14-22/h3-18,31H,19-20H2,1-2H3/t31-/m1/s1
InChIKeyQDFIFDUMQUPPAL-WJOKGBTCSA-N
MW491.03 g/mol
LogP7.60
Rot. Bonds5

About (3R)-2-[2-(4-chlorophenyl)ethyl]-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one

(3R)-2-[2-(4-chlorophenyl)ethyl]-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one (PubChem CID 41168726) has the molecular formula C32H27ClN2O and a molecular weight of 491.03 g/mol. Its IUPAC name is (3R)-2-[2-(4-chlorophenyl)ethyl]-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R)-2-[2-(4-chlorophenyl)ethyl]-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one
PubChem CID41168726
Molecular FormulaC32H27ClN2O
Molecular Weight491.03 g/mol
Exact Mass490.18
IUPAC Name(3R)-2-[2-(4-chlorophenyl)ethyl]-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one
SMILESCc1ccc(-c2c([C@H]3c4ccccc4C(=O)N3CCc3ccc(Cl)cc3)c3ccccc3n2C)cc1
InChIInChI=1S/C32H27ClN2O/c1-21-11-15-23(16-12-21)30-29(27-9-5-6-10-28(27)34(30)2)31-25-7-3-4-8-26(25)32(36)35(31)20-19-22-13-17-24(33)18-14-22/h3-18,31H,19-20H2,1-2H3/t31-/m1/s1
InChIKeyQDFIFDUMQUPPAL-WJOKGBTCSA-N
XLogP7.60
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.03
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3R)-2-[2-(4-chlorophenyl)ethyl]-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[2-(4-chlorophenyl)ethyl]-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one?
The IUPAC name of (3R)-2-[2-(4-chlorophenyl)ethyl]-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one (CID 41168726) is (3R)-2-[2-(4-chlorophenyl)ethyl]-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one.
What is the SMILES notation for (3R)-2-[2-(4-chlorophenyl)ethyl]-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one?
The canonical SMILES for (3R)-2-[2-(4-chlorophenyl)ethyl]-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one is Cc1ccc(-c2c([C@H]3c4ccccc4C(=O)N3CCc3ccc(Cl)cc3)c3ccccc3n2C)cc1.
What is the InChIKey of (3R)-2-[2-(4-chlorophenyl)ethyl]-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one?
The InChIKey is QDFIFDUMQUPPAL-WJOKGBTCSA-N. The full InChI is InChI=1S/C32H27ClN2O/c1-21-11-15-23(16-12-21)30-29(27-9-5-6-10-28(27)34(30)2)31-25-7-3-4-8-26(25)32(36)35(31)20-19-22-13-17-24(33)18-14-22/h3-18,31H,19-20H2,1-2H3/t31-/m1/s1.
What are the key properties of (3R)-2-[2-(4-chlorophenyl)ethyl]-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one?
(3R)-2-[2-(4-chlorophenyl)ethyl]-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one has a molecular weight of 491.03 g/mol, XLogP of 7.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[2-(4-chlorophenyl)ethyl]-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one is sourced from PubChem (CID 41168726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).