N-(3-chloro-2-methylphenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

C26H24ClN3O — CID 20920755

About N-(3-chloro-2-methylphenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

N-(3-chloro-2-methylphenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (PubChem CID 20920755) has the molecular formula C26H24ClN3O and a molecular weight of 429.95 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-2-methylphenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
• PubChem CID: 20920755
• Molecular Formula: C26H24ClN3O
• Molecular Weight: 429.95 g/mol
• Exact Mass: 429.16
• IUPAC Name: N-(3-chloro-2-methylphenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
• SMILES: Cc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)Nc2cccc(Cl)c2C)cc1
• InChI: InChI=1S/C26H24ClN3O/c1-16-10-12-18(13-11-16)25-24-20(19-6-3-4-8-23(19)28-24)14-15-30(25)26(31)29-22-9-5-7-21(27)17(22)2/h3-13,25,28H,14-15H2,1-2H3,(H,29,31)
• InChIKey: JUBQBENOGAUDCO-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 48.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.95
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?

The IUPAC name of N-(3-chloro-2-methylphenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (CID 20920755) is N-(3-chloro-2-methylphenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

What is the SMILES notation for N-(3-chloro-2-methylphenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?

The canonical SMILES for N-(3-chloro-2-methylphenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is Cc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)Nc2cccc(Cl)c2C)cc1.

What is the InChIKey of N-(3-chloro-2-methylphenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?

The InChIKey is JUBQBENOGAUDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O/c1-16-10-12-18(13-11-16)25-24-20(19-6-3-4-8-23(19)28-24)14-15-30(25)26(31)29-22-9-5-7-21(27)17(22)2/h3-13,25,28H,14-15H2,1-2H3,(H,29,31).

What are the key properties of N-(3-chloro-2-methylphenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?

N-(3-chloro-2-methylphenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide has a molecular weight of 429.95 g/mol, XLogP of 6.62, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-2-methylphenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is sourced from PubChem (CID 20920755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).