N-(5-chloro-2-methylphenyl)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

C27H26ClN3O2 — CID 20920994

About N-(5-chloro-2-methylphenyl)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

N-(5-chloro-2-methylphenyl)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (PubChem CID 20920994) has the molecular formula C27H26ClN3O2 and a molecular weight of 459.98 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-methylphenyl)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
• PubChem CID: 20920994
• Molecular Formula: C27H26ClN3O2
• Molecular Weight: 459.98 g/mol
• Exact Mass: 459.17
• IUPAC Name: N-(5-chloro-2-methylphenyl)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
• SMILES: COc1ccc2[nH]c3c(c2c1)CCN(C(=O)Nc1cc(Cl)ccc1C)C3c1ccc(C)cc1
• InChI: InChI=1S/C27H26ClN3O2/c1-16-4-7-18(8-5-16)26-25-21(22-15-20(33-3)10-11-23(22)29-25)12-13-31(26)27(32)30-24-14-19(28)9-6-17(24)2/h4-11,14-15,26,29H,12-13H2,1-3H3,(H,30,32)
• InChIKey: QLDBBTUQGNCWJU-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 57.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.98
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?

The IUPAC name of N-(5-chloro-2-methylphenyl)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (CID 20920994) is N-(5-chloro-2-methylphenyl)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

What is the SMILES notation for N-(5-chloro-2-methylphenyl)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?

The canonical SMILES for N-(5-chloro-2-methylphenyl)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is COc1ccc2[nH]c3c(c2c1)CCN(C(=O)Nc1cc(Cl)ccc1C)C3c1ccc(C)cc1.

What is the InChIKey of N-(5-chloro-2-methylphenyl)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?

The InChIKey is QLDBBTUQGNCWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O2/c1-16-4-7-18(8-5-16)26-25-21(22-15-20(33-3)10-11-23(22)29-25)12-13-31(26)27(32)30-24-14-19(28)9-6-17(24)2/h4-11,14-15,26,29H,12-13H2,1-3H3,(H,30,32).

What are the key properties of N-(5-chloro-2-methylphenyl)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?

N-(5-chloro-2-methylphenyl)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide has a molecular weight of 459.98 g/mol, XLogP of 6.63, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-methylphenyl)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is sourced from PubChem (CID 20920994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).