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

C27H27N3O3 — CID 92745466

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

(1R)-N-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (PubChem CID 92745466) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is (1R)-N-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

Molecular Properties

• Compound Name: (1R)-N-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
• PubChem CID: 92745466
• Molecular Formula: C27H27N3O3
• Molecular Weight: 441.53 g/mol
• Exact Mass: 441.21
• IUPAC Name: (1R)-N-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
• SMILES: CCOc1ccc(NC(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C27H27N3O3/c1-3-33-21-14-10-19(11-15-21)28-27(31)30-17-16-23-22-6-4-5-7-24(22)29-25(23)26(30)18-8-12-20(32-2)13-9-18/h4-15,26,29H,3,16-17H2,1-2H3,(H,28,31)/t26-/m1/s1
• InChIKey: BNHWCFXZZYJJAF-AREMUKBSSA-N
• XLogP: 5.75
• TPSA: 66.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.53
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1R)-N-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (CID 92745466) is (1R)-N-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

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

The canonical SMILES for (1R)-N-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is CCOc1ccc(NC(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2ccc(OC)cc2)cc1.

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

The InChIKey is BNHWCFXZZYJJAF-AREMUKBSSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-3-33-21-14-10-19(11-15-21)28-27(31)30-17-16-23-22-6-4-5-7-24(22)29-25(23)26(30)18-8-12-20(32-2)13-9-18/h4-15,26,29H,3,16-17H2,1-2H3,(H,28,31)/t26-/m1/s1.

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

(1R)-N-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide has a molecular weight of 441.53 g/mol, XLogP of 5.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-N-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is sourced from PubChem (CID 92745466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).