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

C27H27N3O2 — CID 20920810

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

N-(2-ethylphenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (PubChem CID 20920810) has the molecular formula C27H27N3O2 and a molecular weight of 425.53 g/mol. Its IUPAC name is N-(2-ethylphenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-ethylphenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
• PubChem CID: 20920810
• Molecular Formula: C27H27N3O2
• Molecular Weight: 425.53 g/mol
• Exact Mass: 425.21
• IUPAC Name: N-(2-ethylphenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
• SMILES: CCc1ccccc1NC(=O)N1CCc2c([nH]c3ccccc23)C1c1ccc(OC)cc1
• InChI: InChI=1S/C27H27N3O2/c1-3-18-8-4-6-10-23(18)29-27(31)30-17-16-22-21-9-5-7-11-24(21)28-25(22)26(30)19-12-14-20(32-2)15-13-19/h4-15,26,28H,3,16-17H2,1-2H3,(H,29,31)
• InChIKey: QBSGBLOHFVUAEP-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 57.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.53
LogP ≤ 5	5.92
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-ethylphenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?

The IUPAC name of N-(2-ethylphenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (CID 20920810) is N-(2-ethylphenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

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

The canonical SMILES for N-(2-ethylphenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is CCc1ccccc1NC(=O)N1CCc2c([nH]c3ccccc23)C1c1ccc(OC)cc1.

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

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

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

N-(2-ethylphenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide has a molecular weight of 425.53 g/mol, XLogP of 5.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-ethylphenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is sourced from PubChem (CID 20920810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).