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

C24H18ClN3O3 — CID 1253612

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

[(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-nitrophenyl)methanone (PubChem CID 1253612) has the molecular formula C24H18ClN3O3 and a molecular weight of 431.88 g/mol. Its IUPAC name is [(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-nitrophenyl)methanone.

Molecular Properties

• Compound Name: [(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-nitrophenyl)methanone
• PubChem CID: 1253612
• Molecular Formula: C24H18ClN3O3
• Molecular Weight: 431.88 g/mol
• Exact Mass: 431.10
• IUPAC Name: [(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-nitrophenyl)methanone
• SMILES: O=C(c1ccc([N+](=O)[O-])cc1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C24H18ClN3O3/c25-17-9-5-15(6-10-17)23-22-20(19-3-1-2-4-21(19)26-22)13-14-27(23)24(29)16-7-11-18(12-8-16)28(30)31/h1-12,23,26H,13-14H2/t23-/m0/s1
• InChIKey: KZYLIFUHWPPPSL-QHCPKHFHSA-N
• XLogP: 5.52
• TPSA: 79.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.88
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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]-(4-nitrophenyl)methanone?

The IUPAC name of [(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-nitrophenyl)methanone (CID 1253612) is [(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-nitrophenyl)methanone.

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

The canonical SMILES for [(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-nitrophenyl)methanone is O=C(c1ccc([N+](=O)[O-])cc1)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]-(4-nitrophenyl)methanone?

The InChIKey is KZYLIFUHWPPPSL-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H18ClN3O3/c25-17-9-5-15(6-10-17)23-22-20(19-3-1-2-4-21(19)26-22)13-14-27(23)24(29)16-7-11-18(12-8-16)28(30)31/h1-12,23,26H,13-14H2/t23-/m0/s1.

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

[(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-nitrophenyl)methanone has a molecular weight of 431.88 g/mol, XLogP of 5.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 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]-(4-nitrophenyl)methanone is sourced from PubChem (CID 1253612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).