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

C24H19ClN2O — CID 5213345

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

(4-chlorophenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone (PubChem CID 5213345) has the molecular formula C24H19ClN2O and a molecular weight of 386.88 g/mol. Its IUPAC name is (4-chlorophenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone.

Molecular Properties

• Compound Name: (4-chlorophenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
• PubChem CID: 5213345
• Molecular Formula: C24H19ClN2O
• Molecular Weight: 386.88 g/mol
• Exact Mass: 386.12
• IUPAC Name: (4-chlorophenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
• SMILES: O=C(c1ccc(Cl)cc1)N1CCc2c([nH]c3ccccc23)C1c1ccccc1
• InChI: InChI=1S/C24H19ClN2O/c25-18-12-10-17(11-13-18)24(28)27-15-14-20-19-8-4-5-9-21(19)26-22(20)23(27)16-6-2-1-3-7-16/h1-13,23,26H,14-15H2
• InChIKey: AAJCURWPEJCFTQ-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 36.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.88
LogP ≤ 5	5.61
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 (4-chlorophenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone?

The IUPAC name of (4-chlorophenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone (CID 5213345) is (4-chlorophenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone.

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

The canonical SMILES for (4-chlorophenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone is O=C(c1ccc(Cl)cc1)N1CCc2c([nH]c3ccccc23)C1c1ccccc1.

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

The InChIKey is AAJCURWPEJCFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O/c25-18-12-10-17(11-13-18)24(28)27-15-14-20-19-8-4-5-9-21(19)26-22(20)23(27)16-6-2-1-3-7-16/h1-13,23,26H,14-15H2.

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

(4-chlorophenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone has a molecular weight of 386.88 g/mol, XLogP of 5.61, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone is sourced from PubChem (CID 5213345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).