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

C23H16ClN5O3 — CID 172994435

IUPAC2-(4-chlorophenyl)-N-[(2-hydroxy-5-methoxy-1H-indol-3-yl)imino]-3H-benzimidazole-5-carboxamide
SMILESCOc1ccc2[nH]c(O)c(/N=N/C(=O)c3ccc4nc(-c5ccc(Cl)cc5)[nH]c4c3)c2c1
InChIInChI=1S/C23H16ClN5O3/c1-32-15-7-9-17-16(11-15)20(23(31)27-17)28-29-22(30)13-4-8-18-19(10-13)26-21(25-18)12-2-5-14(24)6-3-12/h2-11,27,31H,1H3,(H,25,26)/b29-28+
InChIKeyABKAFYVIVDFHLP-ZQHSETAFSA-N
MW445.87 g/mol
LogP6.00
Rot. Bonds4

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

2-(4-chlorophenyl)-N-[(2-hydroxy-5-methoxy-1H-indol-3-yl)imino]-3H-benzimidazole-5-carboxamide (PubChem CID 172994435) has the molecular formula C23H16ClN5O3 and a molecular weight of 445.87 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[(2-hydroxy-5-methoxy-1H-indol-3-yl)imino]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[(2-hydroxy-5-methoxy-1H-indol-3-yl)imino]-3H-benzimidazole-5-carboxamide
PubChem CID172994435
Molecular FormulaC23H16ClN5O3
Molecular Weight445.87 g/mol
Exact Mass445.09
IUPAC Name2-(4-chlorophenyl)-N-[(2-hydroxy-5-methoxy-1H-indol-3-yl)imino]-3H-benzimidazole-5-carboxamide
SMILESCOc1ccc2[nH]c(O)c(/N=N/C(=O)c3ccc4nc(-c5ccc(Cl)cc5)[nH]c4c3)c2c1
InChIInChI=1S/C23H16ClN5O3/c1-32-15-7-9-17-16(11-15)20(23(31)27-17)28-29-22(30)13-4-8-18-19(10-13)26-21(25-18)12-2-5-14(24)6-3-12/h2-11,27,31H,1H3,(H,25,26)/b29-28+
InChIKeyABKAFYVIVDFHLP-ZQHSETAFSA-N
XLogP6.00
TPSA115.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.87
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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-nitro-1H-indol-3-yl)imino]-3H-benzimidazole-5-carboxamide
CID 172646008
N-[(2-hydroxy-5-methoxy-1H-indol-3-yl)imino]pyridine-4-carboxamide
CID 137172272
methyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 3008656
2-[4-(1H-benzimidazol-2-yl)-2-methoxyphenoxy]-N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]acetamide
CID 166593558
methyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 1229665
2-[4-(4-chlorophenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid
CID 10155700
4-(6-methoxy-1H-benzimidazol-2-yl)benzoate
CID 86674000
2-(4-chlorophenyl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 170838447
3-chloro-N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]benzamide
CID 135784571
N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide
CID 155557998
N-[(2-hydroxy-5-methoxy-1H-indol-3-yl)imino]-2-[2-(4-methoxyphenyl)benzimidazol-1-yl]acetamide
CID 172653609

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[(2-hydroxy-5-methoxy-1H-indol-3-yl)imino]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[(2-hydroxy-5-methoxy-1H-indol-3-yl)imino]-3H-benzimidazole-5-carboxamide (CID 172994435) is 2-(4-chlorophenyl)-N-[(2-hydroxy-5-methoxy-1H-indol-3-yl)imino]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[(2-hydroxy-5-methoxy-1H-indol-3-yl)imino]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[(2-hydroxy-5-methoxy-1H-indol-3-yl)imino]-3H-benzimidazole-5-carboxamide is COc1ccc2[nH]c(O)c(/N=N/C(=O)c3ccc4nc(-c5ccc(Cl)cc5)[nH]c4c3)c2c1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[(2-hydroxy-5-methoxy-1H-indol-3-yl)imino]-3H-benzimidazole-5-carboxamide?
The InChIKey is ABKAFYVIVDFHLP-ZQHSETAFSA-N. The full InChI is InChI=1S/C23H16ClN5O3/c1-32-15-7-9-17-16(11-15)20(23(31)27-17)28-29-22(30)13-4-8-18-19(10-13)26-21(25-18)12-2-5-14(24)6-3-12/h2-11,27,31H,1H3,(H,25,26)/b29-28+.
What are the key properties of 2-(4-chlorophenyl)-N-[(2-hydroxy-5-methoxy-1H-indol-3-yl)imino]-3H-benzimidazole-5-carboxamide?
2-(4-chlorophenyl)-N-[(2-hydroxy-5-methoxy-1H-indol-3-yl)imino]-3H-benzimidazole-5-carboxamide has a molecular weight of 445.87 g/mol, XLogP of 6.00, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[(2-hydroxy-5-methoxy-1H-indol-3-yl)imino]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 172994435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).