1-[cyclopropyl-[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-[4-(dimethylamino)phenyl]cyclopentane-1-carboxamide

C33H42N4O2 — CID 92524778

About 1-[cyclopropyl-[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-[4-(dimethylamino)phenyl]cyclopentane-1-carboxamide

1-[cyclopropyl-[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-[4-(dimethylamino)phenyl]cyclopentane-1-carboxamide (PubChem CID 92524778) has the molecular formula C33H42N4O2 and a molecular weight of 526.73 g/mol. Its IUPAC name is 1-[cyclopropyl-[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-[4-(dimethylamino)phenyl]cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[cyclopropyl-[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-[4-(dimethylamino)phenyl]cyclopentane-1-carboxamide
• PubChem CID: 92524778
• Molecular Formula: C33H42N4O2
• Molecular Weight: 526.73 g/mol
• Exact Mass: 526.33
• IUPAC Name: 1-[cyclopropyl-[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-[4-(dimethylamino)phenyl]cyclopentane-1-carboxamide
• SMILES: Cc1[nH]c2ccccc2c1[C@@H]1[C@H](CC(=O)N(C2CC2)C2(C(=O)Nc3ccc(N(C)C)cc3)CCCC2)C1(C)C
• InChI: InChI=1S/C33H42N4O2/c1-21-29(25-10-6-7-11-27(25)34-21)30-26(32(30,2)3)20-28(38)37(24-16-17-24)33(18-8-9-19-33)31(39)35-22-12-14-23(15-13-22)36(4)5/h6-7,10-15,24,26,30,34H,8-9,16-20H2,1-5H3,(H,35,39)/t26-,30-/m0/s1
• InChIKey: AIRJAUSLSZZDQU-YZNIXAGQSA-N
• XLogP: 6.61
• TPSA: 68.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.73
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[cyclopropyl-[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-[4-(dimethylamino)phenyl]cyclopentane-1-carboxamide?

The IUPAC name of 1-[cyclopropyl-[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-[4-(dimethylamino)phenyl]cyclopentane-1-carboxamide (CID 92524778) is 1-[cyclopropyl-[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-[4-(dimethylamino)phenyl]cyclopentane-1-carboxamide.

What is the SMILES notation for 1-[cyclopropyl-[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-[4-(dimethylamino)phenyl]cyclopentane-1-carboxamide?

The canonical SMILES for 1-[cyclopropyl-[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-[4-(dimethylamino)phenyl]cyclopentane-1-carboxamide is Cc1[nH]c2ccccc2c1[C@@H]1[C@H](CC(=O)N(C2CC2)C2(C(=O)Nc3ccc(N(C)C)cc3)CCCC2)C1(C)C.

What is the InChIKey of 1-[cyclopropyl-[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-[4-(dimethylamino)phenyl]cyclopentane-1-carboxamide?

The InChIKey is AIRJAUSLSZZDQU-YZNIXAGQSA-N. The full InChI is InChI=1S/C33H42N4O2/c1-21-29(25-10-6-7-11-27(25)34-21)30-26(32(30,2)3)20-28(38)37(24-16-17-24)33(18-8-9-19-33)31(39)35-22-12-14-23(15-13-22)36(4)5/h6-7,10-15,24,26,30,34H,8-9,16-20H2,1-5H3,(H,35,39)/t26-,30-/m0/s1.

What are the key properties of 1-[cyclopropyl-[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-[4-(dimethylamino)phenyl]cyclopentane-1-carboxamide?

1-[cyclopropyl-[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-[4-(dimethylamino)phenyl]cyclopentane-1-carboxamide has a molecular weight of 526.73 g/mol, XLogP of 6.61, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[cyclopropyl-[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-[4-(dimethylamino)phenyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 92524778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).