N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-2-(4-chlorophenyl)-3H-benzimidazole-5-carboxamide

C22H13Cl2N5O2 — CID 172646016

About N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-2-(4-chlorophenyl)-3H-benzimidazole-5-carboxamide

N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-2-(4-chlorophenyl)-3H-benzimidazole-5-carboxamide (PubChem CID 172646016) has the molecular formula C22H13Cl2N5O2 and a molecular weight of 450.29 g/mol. Its IUPAC name is N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-2-(4-chlorophenyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-2-(4-chlorophenyl)-3H-benzimidazole-5-carboxamide
• PubChem CID: 172646016
• Molecular Formula: C22H13Cl2N5O2
• Molecular Weight: 450.29 g/mol
• Exact Mass: 449.04
• IUPAC Name: N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-2-(4-chlorophenyl)-3H-benzimidazole-5-carboxamide
• SMILES: O=C(/N=N/c1c(O)[nH]c2ccc(Cl)cc12)c1ccc2nc(-c3ccc(Cl)cc3)[nH]c2c1
• InChI: InChI=1S/C22H13Cl2N5O2/c23-13-4-1-11(2-5-13)20-25-17-7-3-12(9-18(17)26-20)21(30)29-28-19-15-10-14(24)6-8-16(15)27-22(19)31/h1-10,27,31H,(H,25,26)/b29-28+
• InChIKey: PVIJRGIHTHEISW-ZQHSETAFSA-N
• XLogP: 6.65
• TPSA: 106.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.29
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-2-(4-chlorophenyl)-3H-benzimidazole-5-carboxamide?

The IUPAC name of N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-2-(4-chlorophenyl)-3H-benzimidazole-5-carboxamide (CID 172646016) is N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-2-(4-chlorophenyl)-3H-benzimidazole-5-carboxamide.

What is the SMILES notation for N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-2-(4-chlorophenyl)-3H-benzimidazole-5-carboxamide?

The canonical SMILES for N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-2-(4-chlorophenyl)-3H-benzimidazole-5-carboxamide is O=C(/N=N/c1c(O)[nH]c2ccc(Cl)cc12)c1ccc2nc(-c3ccc(Cl)cc3)[nH]c2c1.

What is the InChIKey of N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-2-(4-chlorophenyl)-3H-benzimidazole-5-carboxamide?

The InChIKey is PVIJRGIHTHEISW-ZQHSETAFSA-N. The full InChI is InChI=1S/C22H13Cl2N5O2/c23-13-4-1-11(2-5-13)20-25-17-7-3-12(9-18(17)26-20)21(30)29-28-19-15-10-14(24)6-8-16(15)27-22(19)31/h1-10,27,31H,(H,25,26)/b29-28+.

What are the key properties of N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-2-(4-chlorophenyl)-3H-benzimidazole-5-carboxamide?

N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-2-(4-chlorophenyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 450.29 g/mol, XLogP of 6.65, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-2-(4-chlorophenyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 172646016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).