(2S)-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]-2-(3-phenylprop-2-enoylamino)nonanamide

C34H37N3O3 — CID 69319358

About (2S)-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]-2-(3-phenylprop-2-enoylamino)nonanamide

(2S)-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]-2-(3-phenylprop-2-enoylamino)nonanamide (PubChem CID 69319358) has the molecular formula C34H37N3O3 and a molecular weight of 535.69 g/mol. Its IUPAC name is (2S)-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]-2-(3-phenylprop-2-enoylamino)nonanamide.

Molecular Properties

• Compound Name: (2S)-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]-2-(3-phenylprop-2-enoylamino)nonanamide
• PubChem CID: 69319358
• Molecular Formula: C34H37N3O3
• Molecular Weight: 535.69 g/mol
• Exact Mass: 535.28
• IUPAC Name: (2S)-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]-2-(3-phenylprop-2-enoylamino)nonanamide
• SMILES: CC(=O)CCCCC[C@H](NC(=O)C=Cc1ccccc1)C(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12
• InChI: InChI=1S/C34H37N3O3/c1-25(38)13-5-2-10-20-31(36-32(39)22-21-26-14-6-3-7-15-26)34(40)35-24-23-29-28-18-11-12-19-30(28)37-33(29)27-16-8-4-9-17-27/h3-4,6-9,11-12,14-19,21-22,31,37H,2,5,10,13,20,23-24H2,1H3,(H,35,40)(H,36,39)/t31-/m0/s1
• InChIKey: XSEFDISTTURTMT-HKBQPEDESA-N
• XLogP: 6.23
• 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	535.69
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]-2-(3-phenylprop-2-enoylamino)nonanamide (CID 69319358) is (2S)-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]-2-(3-phenylprop-2-enoylamino)nonanamide.

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

The canonical SMILES for (2S)-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]-2-(3-phenylprop-2-enoylamino)nonanamide is CC(=O)CCCCC[C@H](NC(=O)C=Cc1ccccc1)C(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12.

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

The InChIKey is XSEFDISTTURTMT-HKBQPEDESA-N. The full InChI is InChI=1S/C34H37N3O3/c1-25(38)13-5-2-10-20-31(36-32(39)22-21-26-14-6-3-7-15-26)34(40)35-24-23-29-28-18-11-12-19-30(28)37-33(29)27-16-8-4-9-17-27/h3-4,6-9,11-12,14-19,21-22,31,37H,2,5,10,13,20,23-24H2,1H3,(H,35,40)(H,36,39)/t31-/m0/s1.

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

(2S)-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]-2-(3-phenylprop-2-enoylamino)nonanamide has a molecular weight of 535.69 g/mol, XLogP of 6.23, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]-2-(3-phenylprop-2-enoylamino)nonanamide is sourced from PubChem (CID 69319358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).