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

C27H27N3O3 — CID 50759130

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

6-methoxy-N-(3-methoxyphenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (PubChem CID 50759130) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is 6-methoxy-N-(3-methoxyphenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

Molecular Properties

• Compound Name: 6-methoxy-N-(3-methoxyphenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
• PubChem CID: 50759130
• Molecular Formula: C27H27N3O3
• Molecular Weight: 441.53 g/mol
• Exact Mass: 441.21
• IUPAC Name: 6-methoxy-N-(3-methoxyphenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
• SMILES: COc1cccc(NC(=O)N2CCc3c([nH]c4ccc(OC)cc34)C2c2ccc(C)cc2)c1
• InChI: InChI=1S/C27H27N3O3/c1-17-7-9-18(10-8-17)26-25-22(23-16-21(33-3)11-12-24(23)29-25)13-14-30(26)27(31)28-19-5-4-6-20(15-19)32-2/h4-12,15-16,26,29H,13-14H2,1-3H3,(H,28,31)
• InChIKey: ZFCYRKRVTUODJL-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 66.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.53
LogP ≤ 5	5.67
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 6-methoxy-N-(3-methoxyphenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?

The IUPAC name of 6-methoxy-N-(3-methoxyphenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (CID 50759130) is 6-methoxy-N-(3-methoxyphenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

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

The canonical SMILES for 6-methoxy-N-(3-methoxyphenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is COc1cccc(NC(=O)N2CCc3c([nH]c4ccc(OC)cc34)C2c2ccc(C)cc2)c1.

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

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

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

6-methoxy-N-(3-methoxyphenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide has a molecular weight of 441.53 g/mol, XLogP of 5.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methoxy-N-(3-methoxyphenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is sourced from PubChem (CID 50759130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).