2-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(4-methoxyphenyl)-2-methylpropanamide

C34H39N3O3 — CID 17037603

About 2-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(4-methoxyphenyl)-2-methylpropanamide

2-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(4-methoxyphenyl)-2-methylpropanamide (PubChem CID 17037603) has the molecular formula C34H39N3O3 and a molecular weight of 537.70 g/mol. Its IUPAC name is 2-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(4-methoxyphenyl)-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(4-methoxyphenyl)-2-methylpropanamide
• PubChem CID: 17037603
• Molecular Formula: C34H39N3O3
• Molecular Weight: 537.70 g/mol
• Exact Mass: 537.30
• IUPAC Name: 2-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(4-methoxyphenyl)-2-methylpropanamide
• SMILES: COc1ccc(NC(=O)C(C)(C)N(Cc2ccccc2)C(=O)C[C@@H]2[C@H](c3c(C)[nH]c4ccccc34)C2(C)C)cc1
• InChI: InChI=1S/C34H39N3O3/c1-22-30(26-14-10-11-15-28(26)35-22)31-27(33(31,2)3)20-29(38)37(21-23-12-8-7-9-13-23)34(4,5)32(39)36-24-16-18-25(40-6)19-17-24/h7-19,27,31,35H,20-21H2,1-6H3,(H,36,39)/t27-,31-/m1/s1
• InChIKey: GUBWDGXTDXRXOQ-DLFZDVPBSA-N
• XLogP: 7.06
• TPSA: 74.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.70
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(4-methoxyphenyl)-2-methylpropanamide (CID 17037603) is 2-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(4-methoxyphenyl)-2-methylpropanamide.

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

The canonical SMILES for 2-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(4-methoxyphenyl)-2-methylpropanamide is COc1ccc(NC(=O)C(C)(C)N(Cc2ccccc2)C(=O)C[C@@H]2[C@H](c3c(C)[nH]c4ccccc34)C2(C)C)cc1.

What is the InChIKey of 2-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(4-methoxyphenyl)-2-methylpropanamide?

The InChIKey is GUBWDGXTDXRXOQ-DLFZDVPBSA-N. The full InChI is InChI=1S/C34H39N3O3/c1-22-30(26-14-10-11-15-28(26)35-22)31-27(33(31,2)3)20-29(38)37(21-23-12-8-7-9-13-23)34(4,5)32(39)36-24-16-18-25(40-6)19-17-24/h7-19,27,31,35H,20-21H2,1-6H3,(H,36,39)/t27-,31-/m1/s1.

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

2-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(4-methoxyphenyl)-2-methylpropanamide has a molecular weight of 537.70 g/mol, XLogP of 7.06, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(4-methoxyphenyl)-2-methylpropanamide is sourced from PubChem (CID 17037603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).