1-[cyclopropyl-[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4-dimethoxyphenyl)cyclohexane-1-carboxamide

C34H43N3O4 — CID 98203230

About 1-[cyclopropyl-[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4-dimethoxyphenyl)cyclohexane-1-carboxamide

1-[cyclopropyl-[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4-dimethoxyphenyl)cyclohexane-1-carboxamide (PubChem CID 98203230) has the molecular formula C34H43N3O4 and a molecular weight of 557.74 g/mol. Its IUPAC name is 1-[cyclopropyl-[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4-dimethoxyphenyl)cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[cyclopropyl-[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4-dimethoxyphenyl)cyclohexane-1-carboxamide
• PubChem CID: 98203230
• Molecular Formula: C34H43N3O4
• Molecular Weight: 557.74 g/mol
• Exact Mass: 557.33
• IUPAC Name: 1-[cyclopropyl-[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4-dimethoxyphenyl)cyclohexane-1-carboxamide
• SMILES: COc1ccc(NC(=O)C2(N(C(=O)C[C@@H]3[C@@H](c4c(C)[nH]c5ccccc45)C3(C)C)C3CC3)CCCCC2)c(OC)c1
• InChI: InChI=1S/C34H43N3O4/c1-21-30(24-11-7-8-12-26(24)35-21)31-25(33(31,2)3)20-29(38)37(22-13-14-22)34(17-9-6-10-18-34)32(39)36-27-16-15-23(40-4)19-28(27)41-5/h7-8,11-12,15-16,19,22,25,31,35H,6,9-10,13-14,17-18,20H2,1-5H3,(H,36,39)/t25-,31+/m1/s1
• InChIKey: ITZPPFGWMDDJCV-NJHZRGNWSA-N
• XLogP: 6.96
• TPSA: 83.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.74
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[cyclopropyl-[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4-dimethoxyphenyl)cyclohexane-1-carboxamide (CID 98203230) is 1-[cyclopropyl-[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4-dimethoxyphenyl)cyclohexane-1-carboxamide.

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

The canonical SMILES for 1-[cyclopropyl-[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4-dimethoxyphenyl)cyclohexane-1-carboxamide is COc1ccc(NC(=O)C2(N(C(=O)C[C@@H]3[C@@H](c4c(C)[nH]c5ccccc45)C3(C)C)C3CC3)CCCCC2)c(OC)c1.

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

The InChIKey is ITZPPFGWMDDJCV-NJHZRGNWSA-N. The full InChI is InChI=1S/C34H43N3O4/c1-21-30(24-11-7-8-12-26(24)35-21)31-25(33(31,2)3)20-29(38)37(22-13-14-22)34(17-9-6-10-18-34)32(39)36-27-16-15-23(40-4)19-28(27)41-5/h7-8,11-12,15-16,19,22,25,31,35H,6,9-10,13-14,17-18,20H2,1-5H3,(H,36,39)/t25-,31+/m1/s1.

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

1-[cyclopropyl-[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4-dimethoxyphenyl)cyclohexane-1-carboxamide has a molecular weight of 557.74 g/mol, XLogP of 6.96, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[cyclopropyl-[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4-dimethoxyphenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 98203230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).