N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methyl-3-nitrobenzamide

C32H36N4O6 — CID 3362523

About N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methyl-3-nitrobenzamide

N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methyl-3-nitrobenzamide (PubChem CID 3362523) has the molecular formula C32H36N4O6 and a molecular weight of 572.66 g/mol. Its IUPAC name is N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methyl-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methyl-3-nitrobenzamide
• PubChem CID: 3362523
• Molecular Formula: C32H36N4O6
• Molecular Weight: 572.66 g/mol
• Exact Mass: 572.26
• IUPAC Name: N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methyl-3-nitrobenzamide
• SMILES: CCOc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(CCOC)C(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C32H36N4O6/c1-4-42-27-13-10-24(11-14-27)21-34(16-15-26-20-33-29-8-6-5-7-28(26)29)31(37)22-35(17-18-41-3)32(38)25-12-9-23(2)30(19-25)36(39)40/h5-14,19-20,33H,4,15-18,21-22H2,1-3H3
• InChIKey: DDUIUSGQKUYYSD-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 118.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.66
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methyl-3-nitrobenzamide?

The IUPAC name of N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methyl-3-nitrobenzamide (CID 3362523) is N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methyl-3-nitrobenzamide.

What is the SMILES notation for N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methyl-3-nitrobenzamide?

The canonical SMILES for N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methyl-3-nitrobenzamide is CCOc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(CCOC)C(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1.

What is the InChIKey of N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methyl-3-nitrobenzamide?

The InChIKey is DDUIUSGQKUYYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O6/c1-4-42-27-13-10-24(11-14-27)21-34(16-15-26-20-33-29-8-6-5-7-28(26)29)31(37)22-35(17-18-41-3)32(38)25-12-9-23(2)30(19-25)36(39)40/h5-14,19-20,33H,4,15-18,21-22H2,1-3H3.

What are the key properties of N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methyl-3-nitrobenzamide?

N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methyl-3-nitrobenzamide has a molecular weight of 572.66 g/mol, XLogP of 5.14, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 3362523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).