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

C29H30N4O5 — CID 4559205

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

N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide (PubChem CID 4559205) has the molecular formula C29H30N4O5 and a molecular weight of 514.58 g/mol. Its IUPAC name is N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide
• PubChem CID: 4559205
• Molecular Formula: C29H30N4O5
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.22
• IUPAC Name: N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide
• SMILES: COCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1)C(=O)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C29H30N4O5/c1-38-17-16-32(29(35)23-10-7-11-25(18-23)33(36)37)21-28(34)31(20-22-8-3-2-4-9-22)15-14-24-19-30-27-13-6-5-12-26(24)27/h2-13,18-19,30H,14-17,20-21H2,1H3
• InChIKey: RKRDHSBTFCUMNZ-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 108.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	4.44
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 N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide?

The IUPAC name of N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide (CID 4559205) is N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide.

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

The canonical SMILES for N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide is COCCN(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-(2-methoxyethyl)-3-nitrobenzamide?

The InChIKey is RKRDHSBTFCUMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O5/c1-38-17-16-32(29(35)23-10-7-11-25(18-23)33(36)37)21-28(34)31(20-22-8-3-2-4-9-22)15-14-24-19-30-27-13-6-5-12-26(24)27/h2-13,18-19,30H,14-17,20-21H2,1H3.

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

N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide has a molecular weight of 514.58 g/mol, XLogP of 4.44, 12 rotatable bonds, 1 hydrogen bond donors, and 5 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-(2-methoxyethyl)-3-nitrobenzamide is sourced from PubChem (CID 4559205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).