2-[2-(1-acetylpyrrolidin-3-yl)-4-methoxyphenyl]-3-cyclohexyl-1-[3-(dimethylamino)-3-oxopropyl]indole-6-carboxamide

C33H42N4O4 — CID 143870056

About 2-[2-(1-acetylpyrrolidin-3-yl)-4-methoxyphenyl]-3-cyclohexyl-1-[3-(dimethylamino)-3-oxopropyl]indole-6-carboxamide

2-[2-(1-acetylpyrrolidin-3-yl)-4-methoxyphenyl]-3-cyclohexyl-1-[3-(dimethylamino)-3-oxopropyl]indole-6-carboxamide (PubChem CID 143870056) has the molecular formula C33H42N4O4 and a molecular weight of 558.72 g/mol. Its IUPAC name is 2-[2-(1-acetylpyrrolidin-3-yl)-4-methoxyphenyl]-3-cyclohexyl-1-[3-(dimethylamino)-3-oxopropyl]indole-6-carboxamide.

Molecular Properties

• Compound Name: 2-[2-(1-acetylpyrrolidin-3-yl)-4-methoxyphenyl]-3-cyclohexyl-1-[3-(dimethylamino)-3-oxopropyl]indole-6-carboxamide
• PubChem CID: 143870056
• Molecular Formula: C33H42N4O4
• Molecular Weight: 558.72 g/mol
• Exact Mass: 558.32
• IUPAC Name: 2-[2-(1-acetylpyrrolidin-3-yl)-4-methoxyphenyl]-3-cyclohexyl-1-[3-(dimethylamino)-3-oxopropyl]indole-6-carboxamide
• SMILES: COc1ccc(-c2c(C3CCCCC3)c3ccc(C(N)=O)cc3n2CCC(=O)N(C)C)c(C2CCN(C(C)=O)C2)c1
• InChI: InChI=1S/C33H42N4O4/c1-21(38)36-16-14-24(20-36)28-19-25(41-4)11-13-26(28)32-31(22-8-6-5-7-9-22)27-12-10-23(33(34)40)18-29(27)37(32)17-15-30(39)35(2)3/h10-13,18-19,22,24H,5-9,14-17,20H2,1-4H3,(H2,34,40)
• InChIKey: GPSDTLZASFCYAA-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 97.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.72
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-acetylpyrrolidin-3-yl)-4-methoxyphenyl]-3-cyclohexyl-1-[3-(dimethylamino)-3-oxopropyl]indole-6-carboxamide?

The IUPAC name of 2-[2-(1-acetylpyrrolidin-3-yl)-4-methoxyphenyl]-3-cyclohexyl-1-[3-(dimethylamino)-3-oxopropyl]indole-6-carboxamide (CID 143870056) is 2-[2-(1-acetylpyrrolidin-3-yl)-4-methoxyphenyl]-3-cyclohexyl-1-[3-(dimethylamino)-3-oxopropyl]indole-6-carboxamide.

What is the SMILES notation for 2-[2-(1-acetylpyrrolidin-3-yl)-4-methoxyphenyl]-3-cyclohexyl-1-[3-(dimethylamino)-3-oxopropyl]indole-6-carboxamide?

The canonical SMILES for 2-[2-(1-acetylpyrrolidin-3-yl)-4-methoxyphenyl]-3-cyclohexyl-1-[3-(dimethylamino)-3-oxopropyl]indole-6-carboxamide is COc1ccc(-c2c(C3CCCCC3)c3ccc(C(N)=O)cc3n2CCC(=O)N(C)C)c(C2CCN(C(C)=O)C2)c1.

What is the InChIKey of 2-[2-(1-acetylpyrrolidin-3-yl)-4-methoxyphenyl]-3-cyclohexyl-1-[3-(dimethylamino)-3-oxopropyl]indole-6-carboxamide?

The InChIKey is GPSDTLZASFCYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O4/c1-21(38)36-16-14-24(20-36)28-19-25(41-4)11-13-26(28)32-31(22-8-6-5-7-9-22)27-12-10-23(33(34)40)18-29(27)37(32)17-15-30(39)35(2)3/h10-13,18-19,22,24H,5-9,14-17,20H2,1-4H3,(H2,34,40).

What are the key properties of 2-[2-(1-acetylpyrrolidin-3-yl)-4-methoxyphenyl]-3-cyclohexyl-1-[3-(dimethylamino)-3-oxopropyl]indole-6-carboxamide?

2-[2-(1-acetylpyrrolidin-3-yl)-4-methoxyphenyl]-3-cyclohexyl-1-[3-(dimethylamino)-3-oxopropyl]indole-6-carboxamide has a molecular weight of 558.72 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1-acetylpyrrolidin-3-yl)-4-methoxyphenyl]-3-cyclohexyl-1-[3-(dimethylamino)-3-oxopropyl]indole-6-carboxamide is sourced from PubChem (CID 143870056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).