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

C32H44N4O3 — CID 69319135

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

(2S)-2-[3-(diethylamino)propanoylamino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide (PubChem CID 69319135) has the molecular formula C32H44N4O3 and a molecular weight of 532.73 g/mol. Its IUPAC name is (2S)-2-[3-(diethylamino)propanoylamino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide.

Molecular Properties

• Compound Name: (2S)-2-[3-(diethylamino)propanoylamino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide
• PubChem CID: 69319135
• Molecular Formula: C32H44N4O3
• Molecular Weight: 532.73 g/mol
• Exact Mass: 532.34
• IUPAC Name: (2S)-2-[3-(diethylamino)propanoylamino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide
• SMILES: CCN(CC)CCC(=O)N[C@@H](CCCCCC(C)=O)C(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12
• InChI: InChI=1S/C32H44N4O3/c1-4-36(5-2)23-21-30(38)34-29(19-11-6-8-14-24(3)37)32(39)33-22-20-27-26-17-12-13-18-28(26)35-31(27)25-15-9-7-10-16-25/h7,9-10,12-13,15-18,29,35H,4-6,8,11,14,19-23H2,1-3H3,(H,33,39)(H,34,38)/t29-/m0/s1
• InChIKey: AEDHBNFBQSMNDW-LJAQVGFWSA-N
• XLogP: 5.25
• TPSA: 94.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.73
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[3-(diethylamino)propanoylamino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide (CID 69319135) is (2S)-2-[3-(diethylamino)propanoylamino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide.

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

The canonical SMILES for (2S)-2-[3-(diethylamino)propanoylamino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide is CCN(CC)CCC(=O)N[C@@H](CCCCCC(C)=O)C(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12.

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

The InChIKey is AEDHBNFBQSMNDW-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H44N4O3/c1-4-36(5-2)23-21-30(38)34-29(19-11-6-8-14-24(3)37)32(39)33-22-20-27-26-17-12-13-18-28(26)35-31(27)25-15-9-7-10-16-25/h7,9-10,12-13,15-18,29,35H,4-6,8,11,14,19-23H2,1-3H3,(H,33,39)(H,34,38)/t29-/m0/s1.

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

(2S)-2-[3-(diethylamino)propanoylamino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide has a molecular weight of 532.73 g/mol, XLogP of 5.25, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-(diethylamino)propanoylamino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide is sourced from PubChem (CID 69319135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).