N-cyclopropyl-N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-nitrobenzamide

C31H32N4O6 — CID 4597208

About N-cyclopropyl-N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-nitrobenzamide

N-cyclopropyl-N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-nitrobenzamide (PubChem CID 4597208) has the molecular formula C31H32N4O6 and a molecular weight of 556.62 g/mol. Its IUPAC name is N-cyclopropyl-N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-nitrobenzamide
• PubChem CID: 4597208
• Molecular Formula: C31H32N4O6
• Molecular Weight: 556.62 g/mol
• Exact Mass: 556.23
• IUPAC Name: N-cyclopropyl-N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-nitrobenzamide
• SMILES: COc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(C(=O)c2ccc([N+](=O)[O-])cc2)C2CC2)cc1OC
• InChI: InChI=1S/C31H32N4O6/c1-40-28-14-7-21(17-29(28)41-2)19-33(16-15-23-18-32-27-6-4-3-5-26(23)27)30(36)20-34(24-12-13-24)31(37)22-8-10-25(11-9-22)35(38)39/h3-11,14,17-18,24,32H,12-13,15-16,19-20H2,1-2H3
• InChIKey: GDSKPPOMZPGNRR-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 118.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.62
LogP ≤ 5	4.97
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-cyclopropyl-N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-nitrobenzamide?

The IUPAC name of N-cyclopropyl-N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-nitrobenzamide (CID 4597208) is N-cyclopropyl-N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-nitrobenzamide.

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

The canonical SMILES for N-cyclopropyl-N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-nitrobenzamide is COc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(C(=O)c2ccc([N+](=O)[O-])cc2)C2CC2)cc1OC.

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

The InChIKey is GDSKPPOMZPGNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O6/c1-40-28-14-7-21(17-29(28)41-2)19-33(16-15-23-18-32-27-6-4-3-5-26(23)27)30(36)20-34(24-12-13-24)31(37)22-8-10-25(11-9-22)35(38)39/h3-11,14,17-18,24,32H,12-13,15-16,19-20H2,1-2H3.

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

N-cyclopropyl-N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-nitrobenzamide has a molecular weight of 556.62 g/mol, XLogP of 4.97, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-nitrobenzamide is sourced from PubChem (CID 4597208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).