N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butyl-3-nitrobenzamide

C30H32N4O4 — CID 3297563

About N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butyl-3-nitrobenzamide

N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butyl-3-nitrobenzamide (PubChem CID 3297563) has the molecular formula C30H32N4O4 and a molecular weight of 512.61 g/mol. Its IUPAC name is N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butyl-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butyl-3-nitrobenzamide
• PubChem CID: 3297563
• Molecular Formula: C30H32N4O4
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.24
• IUPAC Name: N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butyl-3-nitrobenzamide
• SMILES: CCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1)C(=O)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C30H32N4O4/c1-2-3-17-33(30(36)24-12-9-13-26(19-24)34(37)38)22-29(35)32(21-23-10-5-4-6-11-23)18-16-25-20-31-28-15-8-7-14-27(25)28/h4-15,19-20,31H,2-3,16-18,21-22H2,1H3
• InChIKey: SSCKRBUPVGDHTJ-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 99.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	5.59
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 N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butyl-3-nitrobenzamide?

The IUPAC name of N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butyl-3-nitrobenzamide (CID 3297563) is N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butyl-3-nitrobenzamide.

What is the SMILES notation for N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butyl-3-nitrobenzamide?

The canonical SMILES for N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butyl-3-nitrobenzamide is CCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1)C(=O)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butyl-3-nitrobenzamide?

The InChIKey is SSCKRBUPVGDHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O4/c1-2-3-17-33(30(36)24-12-9-13-26(19-24)34(37)38)22-29(35)32(21-23-10-5-4-6-11-23)18-16-25-20-31-28-15-8-7-14-27(25)28/h4-15,19-20,31H,2-3,16-18,21-22H2,1H3.

What are the key properties of N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butyl-3-nitrobenzamide?

N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butyl-3-nitrobenzamide has a molecular weight of 512.61 g/mol, XLogP of 5.59, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butyl-3-nitrobenzamide is sourced from PubChem (CID 3297563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).