3-(1-benzyl-5-nitroindol-3-yl)-3-(3-fluorophenyl)-N-(3-methylbutyl)propanamide

C29H30FN3O3 — CID 42801425

About 3-(1-benzyl-5-nitroindol-3-yl)-3-(3-fluorophenyl)-N-(3-methylbutyl)propanamide

3-(1-benzyl-5-nitroindol-3-yl)-3-(3-fluorophenyl)-N-(3-methylbutyl)propanamide (PubChem CID 42801425) has the molecular formula C29H30FN3O3 and a molecular weight of 487.58 g/mol. Its IUPAC name is 3-(1-benzyl-5-nitroindol-3-yl)-3-(3-fluorophenyl)-N-(3-methylbutyl)propanamide.

Molecular Properties

• Compound Name: 3-(1-benzyl-5-nitroindol-3-yl)-3-(3-fluorophenyl)-N-(3-methylbutyl)propanamide
• PubChem CID: 42801425
• Molecular Formula: C29H30FN3O3
• Molecular Weight: 487.58 g/mol
• Exact Mass: 487.23
• IUPAC Name: 3-(1-benzyl-5-nitroindol-3-yl)-3-(3-fluorophenyl)-N-(3-methylbutyl)propanamide
• SMILES: CC(C)CCNC(=O)CC(c1cccc(F)c1)c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12
• InChI: InChI=1S/C29H30FN3O3/c1-20(2)13-14-31-29(34)17-25(22-9-6-10-23(30)15-22)27-19-32(18-21-7-4-3-5-8-21)28-12-11-24(33(35)36)16-26(27)28/h3-12,15-16,19-20,25H,13-14,17-18H2,1-2H3,(H,31,34)
• InChIKey: JGPJFAUKUUAQOS-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 77.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.58
LogP ≤ 5	6.42
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 3-(1-benzyl-5-nitroindol-3-yl)-3-(3-fluorophenyl)-N-(3-methylbutyl)propanamide?

The IUPAC name of 3-(1-benzyl-5-nitroindol-3-yl)-3-(3-fluorophenyl)-N-(3-methylbutyl)propanamide (CID 42801425) is 3-(1-benzyl-5-nitroindol-3-yl)-3-(3-fluorophenyl)-N-(3-methylbutyl)propanamide.

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

The canonical SMILES for 3-(1-benzyl-5-nitroindol-3-yl)-3-(3-fluorophenyl)-N-(3-methylbutyl)propanamide is CC(C)CCNC(=O)CC(c1cccc(F)c1)c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12.

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

The InChIKey is JGPJFAUKUUAQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O3/c1-20(2)13-14-31-29(34)17-25(22-9-6-10-23(30)15-22)27-19-32(18-21-7-4-3-5-8-21)28-12-11-24(33(35)36)16-26(27)28/h3-12,15-16,19-20,25H,13-14,17-18H2,1-2H3,(H,31,34).

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

3-(1-benzyl-5-nitroindol-3-yl)-3-(3-fluorophenyl)-N-(3-methylbutyl)propanamide has a molecular weight of 487.58 g/mol, XLogP of 6.42, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-benzyl-5-nitroindol-3-yl)-3-(3-fluorophenyl)-N-(3-methylbutyl)propanamide is sourced from PubChem (CID 42801425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).