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

C37H44N4O3 — CID 98203222

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

4-[benzyl-[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(4-methoxyphenyl)-1-methylpiperidine-4-carboxamide (PubChem CID 98203222) has the molecular formula C37H44N4O3 and a molecular weight of 592.78 g/mol. Its IUPAC name is 4-[benzyl-[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(4-methoxyphenyl)-1-methylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-[benzyl-[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(4-methoxyphenyl)-1-methylpiperidine-4-carboxamide
• PubChem CID: 98203222
• Molecular Formula: C37H44N4O3
• Molecular Weight: 592.78 g/mol
• Exact Mass: 592.34
• IUPAC Name: 4-[benzyl-[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(4-methoxyphenyl)-1-methylpiperidine-4-carboxamide
• SMILES: COc1ccc(NC(=O)C2(N(Cc3ccccc3)C(=O)C[C@H]3[C@H](c4c(C)[nH]c5ccccc45)C3(C)C)CCN(C)CC2)cc1
• InChI: InChI=1S/C37H44N4O3/c1-25-33(29-13-9-10-14-31(29)38-25)34-30(36(34,2)3)23-32(42)41(24-26-11-7-6-8-12-26)37(19-21-40(4)22-20-37)35(43)39-27-15-17-28(44-5)18-16-27/h6-18,30,34,38H,19-24H2,1-5H3,(H,39,43)/t30-,34+/m0/s1
• InChIKey: OICWGDKCYXFDBU-BFGHFXMOSA-N
• XLogP: 6.75
• TPSA: 77.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.78
LogP ≤ 5	6.75
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 4-[benzyl-[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(4-methoxyphenyl)-1-methylpiperidine-4-carboxamide?

The IUPAC name of 4-[benzyl-[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(4-methoxyphenyl)-1-methylpiperidine-4-carboxamide (CID 98203222) is 4-[benzyl-[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(4-methoxyphenyl)-1-methylpiperidine-4-carboxamide.

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

The canonical SMILES for 4-[benzyl-[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(4-methoxyphenyl)-1-methylpiperidine-4-carboxamide is COc1ccc(NC(=O)C2(N(Cc3ccccc3)C(=O)C[C@H]3[C@H](c4c(C)[nH]c5ccccc45)C3(C)C)CCN(C)CC2)cc1.

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

The InChIKey is OICWGDKCYXFDBU-BFGHFXMOSA-N. The full InChI is InChI=1S/C37H44N4O3/c1-25-33(29-13-9-10-14-31(29)38-25)34-30(36(34,2)3)23-32(42)41(24-26-11-7-6-8-12-26)37(19-21-40(4)22-20-37)35(43)39-27-15-17-28(44-5)18-16-27/h6-18,30,34,38H,19-24H2,1-5H3,(H,39,43)/t30-,34+/m0/s1.

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

4-[benzyl-[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(4-methoxyphenyl)-1-methylpiperidine-4-carboxamide has a molecular weight of 592.78 g/mol, XLogP of 6.75, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[benzyl-[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(4-methoxyphenyl)-1-methylpiperidine-4-carboxamide is sourced from PubChem (CID 98203222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).