1-[benzyl-[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(4-morpholin-4-ylphenyl)cyclopentane-1-carboxamide

C39H46N4O3 — CID 98203285

About 1-[benzyl-[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(4-morpholin-4-ylphenyl)cyclopentane-1-carboxamide

1-[benzyl-[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(4-morpholin-4-ylphenyl)cyclopentane-1-carboxamide (PubChem CID 98203285) has the molecular formula C39H46N4O3 and a molecular weight of 618.82 g/mol. Its IUPAC name is 1-[benzyl-[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(4-morpholin-4-ylphenyl)cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[benzyl-[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(4-morpholin-4-ylphenyl)cyclopentane-1-carboxamide
• PubChem CID: 98203285
• Molecular Formula: C39H46N4O3
• Molecular Weight: 618.82 g/mol
• Exact Mass: 618.36
• IUPAC Name: 1-[benzyl-[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(4-morpholin-4-ylphenyl)cyclopentane-1-carboxamide
• SMILES: Cc1[nH]c2ccccc2c1[C@H]1[C@H](CC(=O)N(Cc2ccccc2)C2(C(=O)Nc3ccc(N4CCOCC4)cc3)CCCC2)C1(C)C
• InChI: InChI=1S/C39H46N4O3/c1-27-35(31-13-7-8-14-33(31)40-27)36-32(38(36,2)3)25-34(44)43(26-28-11-5-4-6-12-28)39(19-9-10-20-39)37(45)41-29-15-17-30(18-16-29)42-21-23-46-24-22-42/h4-8,11-18,32,36,40H,9-10,19-26H2,1-3H3,(H,41,45)/t32-,36+/m0/s1
• InChIKey: PVYOUBTYARWHJB-LBHUVFDKSA-N
• XLogP: 7.42
• TPSA: 77.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.82
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[benzyl-[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(4-morpholin-4-ylphenyl)cyclopentane-1-carboxamide?

The IUPAC name of 1-[benzyl-[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(4-morpholin-4-ylphenyl)cyclopentane-1-carboxamide (CID 98203285) is 1-[benzyl-[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(4-morpholin-4-ylphenyl)cyclopentane-1-carboxamide.

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

The canonical SMILES for 1-[benzyl-[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(4-morpholin-4-ylphenyl)cyclopentane-1-carboxamide is Cc1[nH]c2ccccc2c1[C@H]1[C@H](CC(=O)N(Cc2ccccc2)C2(C(=O)Nc3ccc(N4CCOCC4)cc3)CCCC2)C1(C)C.

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

The InChIKey is PVYOUBTYARWHJB-LBHUVFDKSA-N. The full InChI is InChI=1S/C39H46N4O3/c1-27-35(31-13-7-8-14-33(31)40-27)36-32(38(36,2)3)25-34(44)43(26-28-11-5-4-6-12-28)39(19-9-10-20-39)37(45)41-29-15-17-30(18-16-29)42-21-23-46-24-22-42/h4-8,11-18,32,36,40H,9-10,19-26H2,1-3H3,(H,41,45)/t32-,36+/m0/s1.

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

1-[benzyl-[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(4-morpholin-4-ylphenyl)cyclopentane-1-carboxamide has a molecular weight of 618.82 g/mol, XLogP of 7.42, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[benzyl-[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(4-morpholin-4-ylphenyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 98203285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).