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

C26H24BrN3O2 — CID 20920996

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

N-(2-bromophenyl)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (PubChem CID 20920996) has the molecular formula C26H24BrN3O2 and a molecular weight of 490.40 g/mol. Its IUPAC name is N-(2-bromophenyl)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-bromophenyl)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
• PubChem CID: 20920996
• Molecular Formula: C26H24BrN3O2
• Molecular Weight: 490.40 g/mol
• Exact Mass: 489.11
• IUPAC Name: N-(2-bromophenyl)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
• SMILES: COc1ccc2[nH]c3c(c2c1)CCN(C(=O)Nc1ccccc1Br)C3c1ccc(C)cc1
• InChI: InChI=1S/C26H24BrN3O2/c1-16-7-9-17(10-8-16)25-24-19(20-15-18(32-2)11-12-22(20)28-24)13-14-30(25)26(31)29-23-6-4-3-5-21(23)27/h3-12,15,25,28H,13-14H2,1-2H3,(H,29,31)
• InChIKey: OXJMINIEMLKEMA-UHFFFAOYSA-N
• XLogP: 6.43
• 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	490.40
LogP ≤ 5	6.43
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-bromophenyl)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?

The IUPAC name of N-(2-bromophenyl)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (CID 20920996) is N-(2-bromophenyl)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

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

The canonical SMILES for N-(2-bromophenyl)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is COc1ccc2[nH]c3c(c2c1)CCN(C(=O)Nc1ccccc1Br)C3c1ccc(C)cc1.

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

The InChIKey is OXJMINIEMLKEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrN3O2/c1-16-7-9-17(10-8-16)25-24-19(20-15-18(32-2)11-12-22(20)28-24)13-14-30(25)26(31)29-23-6-4-3-5-21(23)27/h3-12,15,25,28H,13-14H2,1-2H3,(H,29,31).

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

N-(2-bromophenyl)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide has a molecular weight of 490.40 g/mol, XLogP of 6.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-bromophenyl)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is sourced from PubChem (CID 20920996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).