3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)propanamide

C30H25FN4O3 — CID 42801418

About 3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)propanamide

3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)propanamide (PubChem CID 42801418) has the molecular formula C30H25FN4O3 and a molecular weight of 508.55 g/mol. Its IUPAC name is 3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)propanamide
• PubChem CID: 42801418
• Molecular Formula: C30H25FN4O3
• Molecular Weight: 508.55 g/mol
• Exact Mass: 508.19
• IUPAC Name: 3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)propanamide
• SMILES: O=C(CC(c1ccc(F)cc1)c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)NCc1cccnc1
• InChI: InChI=1S/C30H25FN4O3/c31-24-10-8-23(9-11-24)26(16-30(36)33-18-22-7-4-14-32-17-22)28-20-34(19-21-5-2-1-3-6-21)29-13-12-25(35(37)38)15-27(28)29/h1-15,17,20,26H,16,18-19H2,(H,33,36)
• InChIKey: GFZONSMFQCMKBH-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 90.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.55
LogP ≤ 5	5.97
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 3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)propanamide?

The IUPAC name of 3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)propanamide (CID 42801418) is 3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)propanamide.

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

The canonical SMILES for 3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)propanamide is O=C(CC(c1ccc(F)cc1)c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)NCc1cccnc1.

What is the InChIKey of 3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)propanamide?

The InChIKey is GFZONSMFQCMKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN4O3/c31-24-10-8-23(9-11-24)26(16-30(36)33-18-22-7-4-14-32-17-22)28-20-34(19-21-5-2-1-3-6-21)29-13-12-25(35(37)38)15-27(28)29/h1-15,17,20,26H,16,18-19H2,(H,33,36).

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

3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)propanamide has a molecular weight of 508.55 g/mol, XLogP of 5.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 42801418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).