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

C27H27N3O2 — CID 20920765

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

N-(2-methoxy-5-methylphenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (PubChem CID 20920765) has the molecular formula C27H27N3O2 and a molecular weight of 425.53 g/mol. Its IUPAC name is N-(2-methoxy-5-methylphenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-methoxy-5-methylphenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
• PubChem CID: 20920765
• Molecular Formula: C27H27N3O2
• Molecular Weight: 425.53 g/mol
• Exact Mass: 425.21
• IUPAC Name: N-(2-methoxy-5-methylphenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
• SMILES: COc1ccc(C)cc1NC(=O)N1CCc2c([nH]c3ccccc23)C1c1ccc(C)cc1
• InChI: InChI=1S/C27H27N3O2/c1-17-8-11-19(12-9-17)26-25-21(20-6-4-5-7-22(20)28-25)14-15-30(26)27(31)29-23-16-18(2)10-13-24(23)32-3/h4-13,16,26,28H,14-15H2,1-3H3,(H,29,31)
• InChIKey: DHCXGUGCSCKQLZ-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 57.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.53
LogP ≤ 5	5.97
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-(2-methoxy-5-methylphenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?

The IUPAC name of N-(2-methoxy-5-methylphenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (CID 20920765) is N-(2-methoxy-5-methylphenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

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

The canonical SMILES for N-(2-methoxy-5-methylphenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is COc1ccc(C)cc1NC(=O)N1CCc2c([nH]c3ccccc23)C1c1ccc(C)cc1.

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

The InChIKey is DHCXGUGCSCKQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2/c1-17-8-11-19(12-9-17)26-25-21(20-6-4-5-7-22(20)28-25)14-15-30(26)27(31)29-23-16-18(2)10-13-24(23)32-3/h4-13,16,26,28H,14-15H2,1-3H3,(H,29,31).

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

N-(2-methoxy-5-methylphenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide has a molecular weight of 425.53 g/mol, XLogP of 5.97, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxy-5-methylphenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is sourced from PubChem (CID 20920765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).