(2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide

C33H36ClN3O3 — CID 69321419

About (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide

(2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide (PubChem CID 69321419) has the molecular formula C33H36ClN3O3 and a molecular weight of 558.12 g/mol. Its IUPAC name is (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide
• PubChem CID: 69321419
• Molecular Formula: C33H36ClN3O3
• Molecular Weight: 558.12 g/mol
• Exact Mass: 557.24
• IUPAC Name: (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide
• SMILES: CC(=O)CCCCC[C@H](NC(=O)Cc1ccc(Cl)cc1)C(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12
• InChI: InChI=1S/C33H36ClN3O3/c1-23(38)10-4-2-7-15-30(36-31(39)22-24-16-18-26(34)19-17-24)33(40)35-21-20-28-27-13-8-9-14-29(27)37-32(28)25-11-5-3-6-12-25/h3,5-6,8-9,11-14,16-19,30,37H,2,4,7,10,15,20-22H2,1H3,(H,35,40)(H,36,39)/t30-/m0/s1
• InChIKey: VIDYKBJIXOKOMS-PMERELPUSA-N
• XLogP: 6.41
• TPSA: 91.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.12
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide?

The IUPAC name of (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide (CID 69321419) is (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide.

What is the SMILES notation for (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide?

The canonical SMILES for (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide is CC(=O)CCCCC[C@H](NC(=O)Cc1ccc(Cl)cc1)C(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12.

What is the InChIKey of (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide?

The InChIKey is VIDYKBJIXOKOMS-PMERELPUSA-N. The full InChI is InChI=1S/C33H36ClN3O3/c1-23(38)10-4-2-7-15-30(36-31(39)22-24-16-18-26(34)19-17-24)33(40)35-21-20-28-27-13-8-9-14-29(27)37-32(28)25-11-5-3-6-12-25/h3,5-6,8-9,11-14,16-19,30,37H,2,4,7,10,15,20-22H2,1H3,(H,35,40)(H,36,39)/t30-/m0/s1.

What are the key properties of (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide?

(2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide has a molecular weight of 558.12 g/mol, XLogP of 6.41, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide is sourced from PubChem (CID 69321419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).