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

C24H19ClN3O3- — CID 163127035

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

(2-chlorophenyl)-[1-[4-[hydroxy(oxido)amino]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (PubChem CID 163127035) has the molecular formula C24H19ClN3O3- and a molecular weight of 432.89 g/mol. Its IUPAC name is (2-chlorophenyl)-[1-[4-[hydroxy(oxido)amino]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.

Molecular Properties

• Compound Name: (2-chlorophenyl)-[1-[4-[hydroxy(oxido)amino]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
• PubChem CID: 163127035
• Molecular Formula: C24H19ClN3O3-
• Molecular Weight: 432.89 g/mol
• Exact Mass: 432.11
• IUPAC Name: (2-chlorophenyl)-[1-[4-[hydroxy(oxido)amino]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
• SMILES: O=C(c1ccccc1Cl)N1CCc2c([nH]c3ccccc23)C1c1ccc(N([O-])O)cc1
• InChI: InChI=1S/C24H19ClN3O3/c25-20-7-3-1-6-19(20)24(29)27-14-13-18-17-5-2-4-8-21(17)26-22(18)23(27)15-9-11-16(12-10-15)28(30)31/h1-12,23,26,30H,13-14H2/q-1
• InChIKey: XJZLGLDQEBNOFZ-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 82.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.89
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[1-[4-[hydroxy(oxido)amino]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?

The IUPAC name of (2-chlorophenyl)-[1-[4-[hydroxy(oxido)amino]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (CID 163127035) is (2-chlorophenyl)-[1-[4-[hydroxy(oxido)amino]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.

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

The canonical SMILES for (2-chlorophenyl)-[1-[4-[hydroxy(oxido)amino]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is O=C(c1ccccc1Cl)N1CCc2c([nH]c3ccccc23)C1c1ccc(N([O-])O)cc1.

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

The InChIKey is XJZLGLDQEBNOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN3O3/c25-20-7-3-1-6-19(20)24(29)27-14-13-18-17-5-2-4-8-21(17)26-22(18)23(27)15-9-11-16(12-10-15)28(30)31/h1-12,23,26,30H,13-14H2/q-1.

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

(2-chlorophenyl)-[1-[4-[hydroxy(oxido)amino]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone has a molecular weight of 432.89 g/mol, XLogP of 5.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chlorophenyl)-[1-[4-[hydroxy(oxido)amino]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is sourced from PubChem (CID 163127035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).