(3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-(pyridin-3-ylmethyl)propanamide

C30H26N4O3 — CID 93120163

About (3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-(pyridin-3-ylmethyl)propanamide

(3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-(pyridin-3-ylmethyl)propanamide (PubChem CID 93120163) has the molecular formula C30H26N4O3 and a molecular weight of 490.56 g/mol. Its IUPAC name is (3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-(pyridin-3-ylmethyl)propanamide.

Molecular Properties

• Compound Name: (3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
• PubChem CID: 93120163
• Molecular Formula: C30H26N4O3
• Molecular Weight: 490.56 g/mol
• Exact Mass: 490.20
• IUPAC Name: (3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
• SMILES: O=C(C[C@@H](c1ccccc1)c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)NCc1cccnc1
• InChI: InChI=1S/C30H26N4O3/c35-30(32-19-23-10-7-15-31-18-23)17-26(24-11-5-2-6-12-24)28-21-33(20-22-8-3-1-4-9-22)29-14-13-25(34(36)37)16-27(28)29/h1-16,18,21,26H,17,19-20H2,(H,32,35)/t26-/m0/s1
• InChIKey: IQODTCSGYYRKQW-SANMLTNESA-N
• XLogP: 5.83
• TPSA: 90.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.56
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-(pyridin-3-ylmethyl)propanamide?

The IUPAC name of (3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-(pyridin-3-ylmethyl)propanamide (CID 93120163) is (3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-(pyridin-3-ylmethyl)propanamide.

What is the SMILES notation for (3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-(pyridin-3-ylmethyl)propanamide?

The canonical SMILES for (3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-(pyridin-3-ylmethyl)propanamide is O=C(C[C@@H](c1ccccc1)c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)NCc1cccnc1.

What is the InChIKey of (3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-(pyridin-3-ylmethyl)propanamide?

The InChIKey is IQODTCSGYYRKQW-SANMLTNESA-N. The full InChI is InChI=1S/C30H26N4O3/c35-30(32-19-23-10-7-15-31-18-23)17-26(24-11-5-2-6-12-24)28-21-33(20-22-8-3-1-4-9-22)29-14-13-25(34(36)37)16-27(28)29/h1-16,18,21,26H,17,19-20H2,(H,32,35)/t26-/m0/s1.

What are the key properties of (3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-(pyridin-3-ylmethyl)propanamide?

(3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-(pyridin-3-ylmethyl)propanamide has a molecular weight of 490.56 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-(pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 93120163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).