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

C22H13ClN6O4 — CID 172646008

IUPAC2-(4-chlorophenyl)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3H-benzimidazole-5-carboxamide
SMILESO=C(/N=N/c1c(O)[nH]c2ccc([N+](=O)[O-])cc12)c1ccc2nc(-c3ccc(Cl)cc3)[nH]c2c1
InChIInChI=1S/C22H13ClN6O4/c23-13-4-1-11(2-5-13)20-24-17-7-3-12(9-18(17)25-20)21(30)28-27-19-15-10-14(29(32)33)6-8-16(15)26-22(19)31/h1-10,26,31H,(H,24,25)/b28-27+
InChIKeyKMZCESJCNQPWCT-BYYHNAKLSA-N
MW460.84 g/mol
LogP5.90
Rot. Bonds4

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

2-(4-chlorophenyl)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3H-benzimidazole-5-carboxamide (PubChem CID 172646008) has the molecular formula C22H13ClN6O4 and a molecular weight of 460.84 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3H-benzimidazole-5-carboxamide
PubChem CID172646008
Molecular FormulaC22H13ClN6O4
Molecular Weight460.84 g/mol
Exact Mass460.07
IUPAC Name2-(4-chlorophenyl)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3H-benzimidazole-5-carboxamide
SMILESO=C(/N=N/c1c(O)[nH]c2ccc([N+](=O)[O-])cc12)c1ccc2nc(-c3ccc(Cl)cc3)[nH]c2c1
InChIInChI=1S/C22H13ClN6O4/c23-13-4-1-11(2-5-13)20-24-17-7-3-12(9-18(17)25-20)21(30)28-27-19-15-10-14(29(32)33)6-8-16(15)26-22(19)31/h1-10,26,31H,(H,24,25)/b28-27+
InChIKeyKMZCESJCNQPWCT-BYYHNAKLSA-N
XLogP5.90
TPSA149.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.84
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-2-(4-chlorophenyl)-3H-benzimidazole-5-carboxamide
CID 172646016
2-(4-chlorophenyl)-N-[(2-hydroxy-5-methoxy-1H-indol-3-yl)imino]-3H-benzimidazole-5-carboxamide
CID 172994435
1-N,4-N-bis[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]benzene-1,4-dicarboxamide
CID 135486408
N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3-methylbenzamide
CID 3870793
N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-4-methyl-3-nitrobenzamide
CID 3675152
N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]furan-2-carboxamide
CID 3382763
2-(4-nitrophenyl)-3H-benzimidazole-5-carboxylic acid
CID 10612945
N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide
CID 4658670
N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]pyridine-2-carboxamide
CID 3101810
N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]naphthalene-1-carboxamide
CID 135647538
4-chloro-N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]benzamide
CID 5156367
N,N'-bis[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]octanediamide
CID 135544236

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3H-benzimidazole-5-carboxamide (CID 172646008) is 2-(4-chlorophenyl)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3H-benzimidazole-5-carboxamide is O=C(/N=N/c1c(O)[nH]c2ccc([N+](=O)[O-])cc12)c1ccc2nc(-c3ccc(Cl)cc3)[nH]c2c1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3H-benzimidazole-5-carboxamide?
The InChIKey is KMZCESJCNQPWCT-BYYHNAKLSA-N. The full InChI is InChI=1S/C22H13ClN6O4/c23-13-4-1-11(2-5-13)20-24-17-7-3-12(9-18(17)25-20)21(30)28-27-19-15-10-14(29(32)33)6-8-16(15)26-22(19)31/h1-10,26,31H,(H,24,25)/b28-27+.
What are the key properties of 2-(4-chlorophenyl)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3H-benzimidazole-5-carboxamide?
2-(4-chlorophenyl)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3H-benzimidazole-5-carboxamide has a molecular weight of 460.84 g/mol, XLogP of 5.90, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 172646008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).