(2S)-3-(1H-indol-3-yl)-2-methyl-2-[[2-(3-methylphenyl)acetyl]amino]-N-[(1-pyridin-2-ylcyclohexyl)methyl]propanamide

C33H38N4O2 — CID 10279737

About (2S)-3-(1H-indol-3-yl)-2-methyl-2-[[2-(3-methylphenyl)acetyl]amino]-N-[(1-pyridin-2-ylcyclohexyl)methyl]propanamide

(2S)-3-(1H-indol-3-yl)-2-methyl-2-[[2-(3-methylphenyl)acetyl]amino]-N-[(1-pyridin-2-ylcyclohexyl)methyl]propanamide (PubChem CID 10279737) has the molecular formula C33H38N4O2 and a molecular weight of 522.69 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-methyl-2-[[2-(3-methylphenyl)acetyl]amino]-N-[(1-pyridin-2-ylcyclohexyl)methyl]propanamide.

Molecular Properties

• Compound Name: (2S)-3-(1H-indol-3-yl)-2-methyl-2-[[2-(3-methylphenyl)acetyl]amino]-N-[(1-pyridin-2-ylcyclohexyl)methyl]propanamide
• PubChem CID: 10279737
• Molecular Formula: C33H38N4O2
• Molecular Weight: 522.69 g/mol
• Exact Mass: 522.30
• IUPAC Name: (2S)-3-(1H-indol-3-yl)-2-methyl-2-[[2-(3-methylphenyl)acetyl]amino]-N-[(1-pyridin-2-ylcyclohexyl)methyl]propanamide
• SMILES: Cc1cccc(CC(=O)N[C@@](C)(Cc2c[nH]c3ccccc23)C(=O)NCC2(c3ccccn3)CCCCC2)c1
• InChI: InChI=1S/C33H38N4O2/c1-24-11-10-12-25(19-24)20-30(38)37-32(2,21-26-22-35-28-14-5-4-13-27(26)28)31(39)36-23-33(16-7-3-8-17-33)29-15-6-9-18-34-29/h4-6,9-15,18-19,22,35H,3,7-8,16-17,20-21,23H2,1-2H3,(H,36,39)(H,37,38)/t32-/m0/s1
• InChIKey: RWCXRYHJLNGTGO-YTTGMZPUSA-N
• XLogP: 5.55
• TPSA: 86.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.69
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-methyl-2-[[2-(3-methylphenyl)acetyl]amino]-N-[(1-pyridin-2-ylcyclohexyl)methyl]propanamide?

The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-methyl-2-[[2-(3-methylphenyl)acetyl]amino]-N-[(1-pyridin-2-ylcyclohexyl)methyl]propanamide (CID 10279737) is (2S)-3-(1H-indol-3-yl)-2-methyl-2-[[2-(3-methylphenyl)acetyl]amino]-N-[(1-pyridin-2-ylcyclohexyl)methyl]propanamide.

What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-methyl-2-[[2-(3-methylphenyl)acetyl]amino]-N-[(1-pyridin-2-ylcyclohexyl)methyl]propanamide?

The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-methyl-2-[[2-(3-methylphenyl)acetyl]amino]-N-[(1-pyridin-2-ylcyclohexyl)methyl]propanamide is Cc1cccc(CC(=O)N[C@@](C)(Cc2c[nH]c3ccccc23)C(=O)NCC2(c3ccccn3)CCCCC2)c1.

What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-methyl-2-[[2-(3-methylphenyl)acetyl]amino]-N-[(1-pyridin-2-ylcyclohexyl)methyl]propanamide?

The InChIKey is RWCXRYHJLNGTGO-YTTGMZPUSA-N. The full InChI is InChI=1S/C33H38N4O2/c1-24-11-10-12-25(19-24)20-30(38)37-32(2,21-26-22-35-28-14-5-4-13-27(26)28)31(39)36-23-33(16-7-3-8-17-33)29-15-6-9-18-34-29/h4-6,9-15,18-19,22,35H,3,7-8,16-17,20-21,23H2,1-2H3,(H,36,39)(H,37,38)/t32-/m0/s1.

What are the key properties of (2S)-3-(1H-indol-3-yl)-2-methyl-2-[[2-(3-methylphenyl)acetyl]amino]-N-[(1-pyridin-2-ylcyclohexyl)methyl]propanamide?

(2S)-3-(1H-indol-3-yl)-2-methyl-2-[[2-(3-methylphenyl)acetyl]amino]-N-[(1-pyridin-2-ylcyclohexyl)methyl]propanamide has a molecular weight of 522.69 g/mol, XLogP of 5.55, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(1H-indol-3-yl)-2-methyl-2-[[2-(3-methylphenyl)acetyl]amino]-N-[(1-pyridin-2-ylcyclohexyl)methyl]propanamide is sourced from PubChem (CID 10279737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).