N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-nitrophenyl)-1H-indole-7-carboxamide

C29H31N5O4 — CID 19972551

About N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-nitrophenyl)-1H-indole-7-carboxamide

N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-nitrophenyl)-1H-indole-7-carboxamide (PubChem CID 19972551) has the molecular formula C29H31N5O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-nitrophenyl)-1H-indole-7-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-nitrophenyl)-1H-indole-7-carboxamide
• PubChem CID: 19972551
• Molecular Formula: C29H31N5O4
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.24
• IUPAC Name: N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-nitrophenyl)-1H-indole-7-carboxamide
• SMILES: COc1ccccc1N1CCN(CCCNC(=O)c2cccc3cc(-c4ccc([N+](=O)[O-])cc4)[nH]c23)CC1
• InChI: InChI=1S/C29H31N5O4/c1-38-27-9-3-2-8-26(27)33-18-16-32(17-19-33)15-5-14-30-29(35)24-7-4-6-22-20-25(31-28(22)24)21-10-12-23(13-11-21)34(36)37/h2-4,6-13,20,31H,5,14-19H2,1H3,(H,30,35)
• InChIKey: SAANBVSJEFDGDC-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 103.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-nitrophenyl)-1H-indole-7-carboxamide?

The IUPAC name of N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-nitrophenyl)-1H-indole-7-carboxamide (CID 19972551) is N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-nitrophenyl)-1H-indole-7-carboxamide.

What is the SMILES notation for N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-nitrophenyl)-1H-indole-7-carboxamide?

The canonical SMILES for N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-nitrophenyl)-1H-indole-7-carboxamide is COc1ccccc1N1CCN(CCCNC(=O)c2cccc3cc(-c4ccc([N+](=O)[O-])cc4)[nH]c23)CC1.

What is the InChIKey of N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-nitrophenyl)-1H-indole-7-carboxamide?

The InChIKey is SAANBVSJEFDGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4/c1-38-27-9-3-2-8-26(27)33-18-16-32(17-19-33)15-5-14-30-29(35)24-7-4-6-22-20-25(31-28(22)24)21-10-12-23(13-11-21)34(36)37/h2-4,6-13,20,31H,5,14-19H2,1H3,(H,30,35).

What are the key properties of N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-nitrophenyl)-1H-indole-7-carboxamide?

N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-nitrophenyl)-1H-indole-7-carboxamide has a molecular weight of 513.60 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-nitrophenyl)-1H-indole-7-carboxamide is sourced from PubChem (CID 19972551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).