(2S)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide

C36H40N4O3 — CID 69319086

About (2S)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide

(2S)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide (PubChem CID 69319086) has the molecular formula C36H40N4O3 and a molecular weight of 576.74 g/mol. Its IUPAC name is (2S)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide
• PubChem CID: 69319086
• Molecular Formula: C36H40N4O3
• Molecular Weight: 576.74 g/mol
• Exact Mass: 576.31
• IUPAC Name: (2S)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide
• SMILES: CC(=O)CCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccccc12)C(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12
• InChI: InChI=1S/C36H40N4O3/c1-24(41)13-5-3-8-20-33(39-34(42)23-30-25(2)38-31-18-11-10-17-28(30)31)36(43)37-22-21-29-27-16-9-12-19-32(27)40-35(29)26-14-6-4-7-15-26/h4,6-7,9-12,14-19,33,38,40H,3,5,8,13,20-23H2,1-2H3,(H,37,43)(H,39,42)/t33-/m0/s1
• InChIKey: WKLBZKHPFJQBID-XIFFEERXSA-N
• XLogP: 6.55
• TPSA: 106.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.74
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide?

The IUPAC name of (2S)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide (CID 69319086) is (2S)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide.

What is the SMILES notation for (2S)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide?

The canonical SMILES for (2S)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide is CC(=O)CCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccccc12)C(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12.

What is the InChIKey of (2S)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide?

The InChIKey is WKLBZKHPFJQBID-XIFFEERXSA-N. The full InChI is InChI=1S/C36H40N4O3/c1-24(41)13-5-3-8-20-33(39-34(42)23-30-25(2)38-31-18-11-10-17-28(30)31)36(43)37-22-21-29-27-16-9-12-19-32(27)40-35(29)26-14-6-4-7-15-26/h4,6-7,9-12,14-19,33,38,40H,3,5,8,13,20-23H2,1-2H3,(H,37,43)(H,39,42)/t33-/m0/s1.

What are the key properties of (2S)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide?

(2S)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide has a molecular weight of 576.74 g/mol, XLogP of 6.55, 14 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide is sourced from PubChem (CID 69319086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).