[(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,4-dichlorophenyl)methanone

C24H17Cl3N2O — CID 7037538

About [(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,4-dichlorophenyl)methanone

[(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,4-dichlorophenyl)methanone (PubChem CID 7037538) has the molecular formula C24H17Cl3N2O and a molecular weight of 455.77 g/mol. Its IUPAC name is [(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,4-dichlorophenyl)methanone.

Molecular Properties

• Compound Name: [(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,4-dichlorophenyl)methanone
• PubChem CID: 7037538
• Molecular Formula: C24H17Cl3N2O
• Molecular Weight: 455.77 g/mol
• Exact Mass: 454.04
• IUPAC Name: [(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,4-dichlorophenyl)methanone
• SMILES: O=C(c1ccc(Cl)cc1Cl)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C24H17Cl3N2O/c25-15-7-5-14(6-8-15)23-22-18(17-3-1-2-4-21(17)28-22)11-12-29(23)24(30)19-10-9-16(26)13-20(19)27/h1-10,13,23,28H,11-12H2/t23-/m0/s1
• InChIKey: RQTGQDIJVBESLZ-QHCPKHFHSA-N
• XLogP: 6.92
• TPSA: 36.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.77
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
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 [(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,4-dichlorophenyl)methanone?

The IUPAC name of [(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,4-dichlorophenyl)methanone (CID 7037538) is [(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,4-dichlorophenyl)methanone.

What is the SMILES notation for [(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,4-dichlorophenyl)methanone?

The canonical SMILES for [(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,4-dichlorophenyl)methanone is O=C(c1ccc(Cl)cc1Cl)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccc(Cl)cc1.

What is the InChIKey of [(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,4-dichlorophenyl)methanone?

The InChIKey is RQTGQDIJVBESLZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H17Cl3N2O/c25-15-7-5-14(6-8-15)23-22-18(17-3-1-2-4-21(17)28-22)11-12-29(23)24(30)19-10-9-16(26)13-20(19)27/h1-10,13,23,28H,11-12H2/t23-/m0/s1.

What are the key properties of [(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,4-dichlorophenyl)methanone?

[(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,4-dichlorophenyl)methanone has a molecular weight of 455.77 g/mol, XLogP of 6.92, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,4-dichlorophenyl)methanone is sourced from PubChem (CID 7037538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).