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

C25H21Cl2N3O — CID 20920912

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

6-chloro-N-(4-chlorophenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (PubChem CID 20920912) has the molecular formula C25H21Cl2N3O and a molecular weight of 450.37 g/mol. Its IUPAC name is 6-chloro-N-(4-chlorophenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-(4-chlorophenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
• PubChem CID: 20920912
• Molecular Formula: C25H21Cl2N3O
• Molecular Weight: 450.37 g/mol
• Exact Mass: 449.11
• IUPAC Name: 6-chloro-N-(4-chlorophenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
• SMILES: Cc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Nc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C25H21Cl2N3O/c1-15-2-4-16(5-3-15)24-23-20(21-14-18(27)8-11-22(21)29-23)12-13-30(24)25(31)28-19-9-6-17(26)7-10-19/h2-11,14,24,29H,12-13H2,1H3,(H,28,31)
• InChIKey: HCFSFNHCCYESTF-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 48.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.37
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(4-chlorophenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?

The IUPAC name of 6-chloro-N-(4-chlorophenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (CID 20920912) is 6-chloro-N-(4-chlorophenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

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

The canonical SMILES for 6-chloro-N-(4-chlorophenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is Cc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Nc2ccc(Cl)cc2)cc1.

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

The InChIKey is HCFSFNHCCYESTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N3O/c1-15-2-4-16(5-3-15)24-23-20(21-14-18(27)8-11-22(21)29-23)12-13-30(24)25(31)28-19-9-6-17(26)7-10-19/h2-11,14,24,29H,12-13H2,1H3,(H,28,31).

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

6-chloro-N-(4-chlorophenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide has a molecular weight of 450.37 g/mol, XLogP of 6.96, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-(4-chlorophenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is sourced from PubChem (CID 20920912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).