2-(2,3-dimethylcyclohexyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one

C32H34N2O — CID 5025800

About 2-(2,3-dimethylcyclohexyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one

2-(2,3-dimethylcyclohexyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one (PubChem CID 5025800) has the molecular formula C32H34N2O and a molecular weight of 462.64 g/mol. Its IUPAC name is 2-(2,3-dimethylcyclohexyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-(2,3-dimethylcyclohexyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one
• PubChem CID: 5025800
• Molecular Formula: C32H34N2O
• Molecular Weight: 462.64 g/mol
• Exact Mass: 462.27
• IUPAC Name: 2-(2,3-dimethylcyclohexyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one
• SMILES: Cc1ccc(-c2c(C3c4ccccc4C(=O)N3C3CCCC(C)C3C)c3ccccc3n2C)cc1
• InChI: InChI=1S/C32H34N2O/c1-20-16-18-23(19-17-20)30-29(26-13-7-8-14-28(26)33(30)4)31-24-11-5-6-12-25(24)32(35)34(31)27-15-9-10-21(2)22(27)3/h5-8,11-14,16-19,21-22,27,31H,9-10,15H2,1-4H3
• InChIKey: BTUKKKXUETZZLH-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 25.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.64
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylcyclohexyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one?

The IUPAC name of 2-(2,3-dimethylcyclohexyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one (CID 5025800) is 2-(2,3-dimethylcyclohexyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one.

What is the SMILES notation for 2-(2,3-dimethylcyclohexyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one?

The canonical SMILES for 2-(2,3-dimethylcyclohexyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one is Cc1ccc(-c2c(C3c4ccccc4C(=O)N3C3CCCC(C)C3C)c3ccccc3n2C)cc1.

What is the InChIKey of 2-(2,3-dimethylcyclohexyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one?

The InChIKey is BTUKKKXUETZZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O/c1-20-16-18-23(19-17-20)30-29(26-13-7-8-14-28(26)33(30)4)31-24-11-5-6-12-25(24)32(35)34(31)27-15-9-10-21(2)22(27)3/h5-8,11-14,16-19,21-22,27,31H,9-10,15H2,1-4H3.

What are the key properties of 2-(2,3-dimethylcyclohexyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one?

2-(2,3-dimethylcyclohexyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one has a molecular weight of 462.64 g/mol, XLogP of 7.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3-dimethylcyclohexyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one is sourced from PubChem (CID 5025800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).