4-hydroxy-2-(1H-indol-3-yl)-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide

C31H31N3O4 — CID 19225050

About 4-hydroxy-2-(1H-indol-3-yl)-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide

4-hydroxy-2-(1H-indol-3-yl)-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide (PubChem CID 19225050) has the molecular formula C31H31N3O4 and a molecular weight of 509.61 g/mol. Its IUPAC name is 4-hydroxy-2-(1H-indol-3-yl)-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 4-hydroxy-2-(1H-indol-3-yl)-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide
• PubChem CID: 19225050
• Molecular Formula: C31H31N3O4
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.23
• IUPAC Name: 4-hydroxy-2-(1H-indol-3-yl)-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide
• SMILES: Cc1ccccc1NC(=O)C1C(=O)CC(C)(O)C(C(=O)Nc2ccccc2C)C1c1c[nH]c2ccccc12
• InChI: InChI=1S/C31H31N3O4/c1-18-10-4-7-13-22(18)33-29(36)27-25(35)16-31(3,38)28(30(37)34-23-14-8-5-11-19(23)2)26(27)21-17-32-24-15-9-6-12-20(21)24/h4-15,17,26-28,32,38H,16H2,1-3H3,(H,33,36)(H,34,37)
• InChIKey: OJBIKLISJMKCQC-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 111.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(1H-indol-3-yl)-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide?

The IUPAC name of 4-hydroxy-2-(1H-indol-3-yl)-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide (CID 19225050) is 4-hydroxy-2-(1H-indol-3-yl)-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide.

What is the SMILES notation for 4-hydroxy-2-(1H-indol-3-yl)-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide?

The canonical SMILES for 4-hydroxy-2-(1H-indol-3-yl)-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide is Cc1ccccc1NC(=O)C1C(=O)CC(C)(O)C(C(=O)Nc2ccccc2C)C1c1c[nH]c2ccccc12.

What is the InChIKey of 4-hydroxy-2-(1H-indol-3-yl)-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide?

The InChIKey is OJBIKLISJMKCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O4/c1-18-10-4-7-13-22(18)33-29(36)27-25(35)16-31(3,38)28(30(37)34-23-14-8-5-11-19(23)2)26(27)21-17-32-24-15-9-6-12-20(21)24/h4-15,17,26-28,32,38H,16H2,1-3H3,(H,33,36)(H,34,37).

What are the key properties of 4-hydroxy-2-(1H-indol-3-yl)-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide?

4-hydroxy-2-(1H-indol-3-yl)-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide has a molecular weight of 509.61 g/mol, XLogP of 5.10, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-2-(1H-indol-3-yl)-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 19225050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).