N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[(4-nitrophenyl)carbamoyl-propylamino]acetamide

C29H30FN5O4 — CID 3256886

About N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[(4-nitrophenyl)carbamoyl-propylamino]acetamide

N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[(4-nitrophenyl)carbamoyl-propylamino]acetamide (PubChem CID 3256886) has the molecular formula C29H30FN5O4 and a molecular weight of 531.59 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[(4-nitrophenyl)carbamoyl-propylamino]acetamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[(4-nitrophenyl)carbamoyl-propylamino]acetamide
• PubChem CID: 3256886
• Molecular Formula: C29H30FN5O4
• Molecular Weight: 531.59 g/mol
• Exact Mass: 531.23
• IUPAC Name: N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[(4-nitrophenyl)carbamoyl-propylamino]acetamide
• SMILES: CCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(F)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C29H30FN5O4/c1-2-16-34(29(37)32-24-11-13-25(14-12-24)35(38)39)20-28(36)33(19-21-7-9-23(30)10-8-21)17-15-22-18-31-27-6-4-3-5-26(22)27/h3-14,18,31H,2,15-17,19-20H2,1H3,(H,32,37)
• InChIKey: PESDRJAUJIYHJG-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 111.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.59
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
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 N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[(4-nitrophenyl)carbamoyl-propylamino]acetamide?

The IUPAC name of N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[(4-nitrophenyl)carbamoyl-propylamino]acetamide (CID 3256886) is N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[(4-nitrophenyl)carbamoyl-propylamino]acetamide.

What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[(4-nitrophenyl)carbamoyl-propylamino]acetamide?

The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[(4-nitrophenyl)carbamoyl-propylamino]acetamide is CCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(F)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[(4-nitrophenyl)carbamoyl-propylamino]acetamide?

The InChIKey is PESDRJAUJIYHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O4/c1-2-16-34(29(37)32-24-11-13-25(14-12-24)35(38)39)20-28(36)33(19-21-7-9-23(30)10-8-21)17-15-22-18-31-27-6-4-3-5-26(22)27/h3-14,18,31H,2,15-17,19-20H2,1H3,(H,32,37).

What are the key properties of N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[(4-nitrophenyl)carbamoyl-propylamino]acetamide?

N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[(4-nitrophenyl)carbamoyl-propylamino]acetamide has a molecular weight of 531.59 g/mol, XLogP of 5.73, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[(4-nitrophenyl)carbamoyl-propylamino]acetamide is sourced from PubChem (CID 3256886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).