N-[3-[cyclohexyl(methyl)amino]propyl]-4-(2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzamide

C26H37N3O — CID 20908824

About N-[3-[cyclohexyl(methyl)amino]propyl]-4-(2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzamide

N-[3-[cyclohexyl(methyl)amino]propyl]-4-(2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzamide (PubChem CID 20908824) has the molecular formula C26H37N3O and a molecular weight of 407.60 g/mol. Its IUPAC name is N-[3-[cyclohexyl(methyl)amino]propyl]-4-(2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[3-[cyclohexyl(methyl)amino]propyl]-4-(2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzamide
• PubChem CID: 20908824
• Molecular Formula: C26H37N3O
• Molecular Weight: 407.60 g/mol
• Exact Mass: 407.29
• IUPAC Name: N-[3-[cyclohexyl(methyl)amino]propyl]-4-(2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzamide
• SMILES: Cc1cc2c(n1-c1ccc(C(=O)NCCCN(C)C3CCCCC3)cc1)CCCC2
• InChI: InChI=1S/C26H37N3O/c1-20-19-22-9-6-7-12-25(22)29(20)24-15-13-21(14-16-24)26(30)27-17-8-18-28(2)23-10-4-3-5-11-23/h13-16,19,23H,3-12,17-18H2,1-2H3,(H,27,30)
• InChIKey: QGZCJETYPKJRDM-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 37.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.60
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[cyclohexyl(methyl)amino]propyl]-4-(2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzamide?

The IUPAC name of N-[3-[cyclohexyl(methyl)amino]propyl]-4-(2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzamide (CID 20908824) is N-[3-[cyclohexyl(methyl)amino]propyl]-4-(2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzamide.

What is the SMILES notation for N-[3-[cyclohexyl(methyl)amino]propyl]-4-(2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzamide?

The canonical SMILES for N-[3-[cyclohexyl(methyl)amino]propyl]-4-(2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzamide is Cc1cc2c(n1-c1ccc(C(=O)NCCCN(C)C3CCCCC3)cc1)CCCC2.

What is the InChIKey of N-[3-[cyclohexyl(methyl)amino]propyl]-4-(2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzamide?

The InChIKey is QGZCJETYPKJRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O/c1-20-19-22-9-6-7-12-25(22)29(20)24-15-13-21(14-16-24)26(30)27-17-8-18-28(2)23-10-4-3-5-11-23/h13-16,19,23H,3-12,17-18H2,1-2H3,(H,27,30).

What are the key properties of N-[3-[cyclohexyl(methyl)amino]propyl]-4-(2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzamide?

N-[3-[cyclohexyl(methyl)amino]propyl]-4-(2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzamide has a molecular weight of 407.60 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[cyclohexyl(methyl)amino]propyl]-4-(2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzamide is sourced from PubChem (CID 20908824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).