3-cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-2-pyridin-2-ylindole-6-carboxylic acid

C31H38N4O3 — CID 46232753

About 3-cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-2-pyridin-2-ylindole-6-carboxylic acid

3-cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-2-pyridin-2-ylindole-6-carboxylic acid (PubChem CID 46232753) has the molecular formula C31H38N4O3 and a molecular weight of 514.67 g/mol. Its IUPAC name is 3-cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-2-pyridin-2-ylindole-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-2-pyridin-2-ylindole-6-carboxylic acid
• PubChem CID: 46232753
• Molecular Formula: C31H38N4O3
• Molecular Weight: 514.67 g/mol
• Exact Mass: 514.29
• IUPAC Name: 3-cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-2-pyridin-2-ylindole-6-carboxylic acid
• SMILES: O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccccn3)n(CC(=O)N3CCC(N4CCCC4)CC3)c2c1
• InChI: InChI=1S/C31H38N4O3/c36-28(34-18-13-24(14-19-34)33-16-6-7-17-33)21-35-27-20-23(31(37)38)11-12-25(27)29(22-8-2-1-3-9-22)30(35)26-10-4-5-15-32-26/h4-5,10-12,15,20,22,24H,1-3,6-9,13-14,16-19,21H2,(H,37,38)
• InChIKey: CDRDRFZULVIIDV-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.67
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-2-pyridin-2-ylindole-6-carboxylic acid?

The IUPAC name of 3-cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-2-pyridin-2-ylindole-6-carboxylic acid (CID 46232753) is 3-cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-2-pyridin-2-ylindole-6-carboxylic acid.

What is the SMILES notation for 3-cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-2-pyridin-2-ylindole-6-carboxylic acid?

The canonical SMILES for 3-cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-2-pyridin-2-ylindole-6-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccccn3)n(CC(=O)N3CCC(N4CCCC4)CC3)c2c1.

What is the InChIKey of 3-cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-2-pyridin-2-ylindole-6-carboxylic acid?

The InChIKey is CDRDRFZULVIIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O3/c36-28(34-18-13-24(14-19-34)33-16-6-7-17-33)21-35-27-20-23(31(37)38)11-12-25(27)29(22-8-2-1-3-9-22)30(35)26-10-4-5-15-32-26/h4-5,10-12,15,20,22,24H,1-3,6-9,13-14,16-19,21H2,(H,37,38).

What are the key properties of 3-cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-2-pyridin-2-ylindole-6-carboxylic acid?

3-cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-2-pyridin-2-ylindole-6-carboxylic acid has a molecular weight of 514.67 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-2-pyridin-2-ylindole-6-carboxylic acid is sourced from PubChem (CID 46232753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).