4-(cyclopropylamino)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-nitrobenzamide

C27H26N4O4 — CID 55343750

About 4-(cyclopropylamino)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-nitrobenzamide

4-(cyclopropylamino)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-nitrobenzamide (PubChem CID 55343750) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is 4-(cyclopropylamino)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: 4-(cyclopropylamino)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-nitrobenzamide
• PubChem CID: 55343750
• Molecular Formula: C27H26N4O4
• Molecular Weight: 470.53 g/mol
• Exact Mass: 470.20
• IUPAC Name: 4-(cyclopropylamino)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-nitrobenzamide
• SMILES: COc1ccc(C(CNC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)c2c[nH]c3ccccc23)cc1
• InChI: InChI=1S/C27H26N4O4/c1-35-20-11-6-17(7-12-20)22(23-16-28-24-5-3-2-4-21(23)24)15-29-27(32)18-8-13-25(30-19-9-10-19)26(14-18)31(33)34/h2-8,11-14,16,19,22,28,30H,9-10,15H2,1H3,(H,29,32)
• InChIKey: WFKSNIFWSBOJAB-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 109.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.53
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
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 4-(cyclopropylamino)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-nitrobenzamide?

The IUPAC name of 4-(cyclopropylamino)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-nitrobenzamide (CID 55343750) is 4-(cyclopropylamino)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-nitrobenzamide.

What is the SMILES notation for 4-(cyclopropylamino)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-nitrobenzamide?

The canonical SMILES for 4-(cyclopropylamino)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-nitrobenzamide is COc1ccc(C(CNC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)c2c[nH]c3ccccc23)cc1.

What is the InChIKey of 4-(cyclopropylamino)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-nitrobenzamide?

The InChIKey is WFKSNIFWSBOJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4/c1-35-20-11-6-17(7-12-20)22(23-16-28-24-5-3-2-4-21(23)24)15-29-27(32)18-8-13-25(30-19-9-10-19)26(14-18)31(33)34/h2-8,11-14,16,19,22,28,30H,9-10,15H2,1H3,(H,29,32).

What are the key properties of 4-(cyclopropylamino)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-nitrobenzamide?

4-(cyclopropylamino)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-nitrobenzamide has a molecular weight of 470.53 g/mol, XLogP of 5.22, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(cyclopropylamino)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-nitrobenzamide is sourced from PubChem (CID 55343750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).