(3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(2-phenylethyl)propanamide

C32H28FN3O3 — CID 93120202

About (3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(2-phenylethyl)propanamide

(3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(2-phenylethyl)propanamide (PubChem CID 93120202) has the molecular formula C32H28FN3O3 and a molecular weight of 521.59 g/mol. Its IUPAC name is (3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(2-phenylethyl)propanamide.

Molecular Properties

• Compound Name: (3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(2-phenylethyl)propanamide
• PubChem CID: 93120202
• Molecular Formula: C32H28FN3O3
• Molecular Weight: 521.59 g/mol
• Exact Mass: 521.21
• IUPAC Name: (3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(2-phenylethyl)propanamide
• SMILES: O=C(C[C@@H](c1ccc(F)cc1)c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)NCCc1ccccc1
• InChI: InChI=1S/C32H28FN3O3/c33-26-13-11-25(12-14-26)28(20-32(37)34-18-17-23-7-3-1-4-8-23)30-22-35(21-24-9-5-2-6-10-24)31-16-15-27(36(38)39)19-29(30)31/h1-16,19,22,28H,17-18,20-21H2,(H,34,37)/t28-/m0/s1
• InChIKey: URHHUDTZBRYZHW-NDEPHWFRSA-N
• XLogP: 6.62
• TPSA: 77.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.59
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-(4-fluorophenyl)-N-(2-phenylethyl)propanamide?

The IUPAC name of (3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(2-phenylethyl)propanamide (CID 93120202) is (3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(2-phenylethyl)propanamide.

What is the SMILES notation for (3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(2-phenylethyl)propanamide?

The canonical SMILES for (3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(2-phenylethyl)propanamide is O=C(C[C@@H](c1ccc(F)cc1)c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)NCCc1ccccc1.

What is the InChIKey of (3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(2-phenylethyl)propanamide?

The InChIKey is URHHUDTZBRYZHW-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H28FN3O3/c33-26-13-11-25(12-14-26)28(20-32(37)34-18-17-23-7-3-1-4-8-23)30-22-35(21-24-9-5-2-6-10-24)31-16-15-27(36(38)39)19-29(30)31/h1-16,19,22,28H,17-18,20-21H2,(H,34,37)/t28-/m0/s1.

What are the key properties of (3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(2-phenylethyl)propanamide?

(3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(2-phenylethyl)propanamide has a molecular weight of 521.59 g/mol, XLogP of 6.62, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 93120202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).