1H-indol-6-ylimino-[4-(6-pyridin-3-yl-1H-benzimidazol-2-yl)benzoyl]iminoazanium

C27H18N7O+ — CID 174703396

IUPAC1H-indol-6-ylimino-[4-(6-pyridin-3-yl-1H-benzimidazol-2-yl)benzoyl]iminoazanium
SMILESO=C(N=[N+]=Nc1ccc2cc[nH]c2c1)c1ccc(-c2nc3ccc(-c4cccnc4)cc3[nH]2)cc1
InChIInChI=1S/C27H17N7O/c35-27(33-34-32-22-9-7-17-11-13-29-24(17)15-22)19-5-3-18(4-6-19)26-30-23-10-8-20(14-25(23)31-26)21-2-1-12-28-16-21/h1-16H,(H,30,31,35)/p+1
InChIKeyMRCZCDOPWRRQOC-UHFFFAOYSA-O
MW456.49 g/mol
LogP6.22
Rot. Bonds4

About 1H-indol-6-ylimino-[4-(6-pyridin-3-yl-1H-benzimidazol-2-yl)benzoyl]iminoazanium

1H-indol-6-ylimino-[4-(6-pyridin-3-yl-1H-benzimidazol-2-yl)benzoyl]iminoazanium (PubChem CID 174703396) has the molecular formula C27H18N7O+ and a molecular weight of 456.49 g/mol. Its IUPAC name is 1H-indol-6-ylimino-[4-(6-pyridin-3-yl-1H-benzimidazol-2-yl)benzoyl]iminoazanium.

Molecular Properties

Compound Name1H-indol-6-ylimino-[4-(6-pyridin-3-yl-1H-benzimidazol-2-yl)benzoyl]iminoazanium
PubChem CID174703396
Molecular FormulaC27H18N7O+
Molecular Weight456.49 g/mol
Exact Mass456.16
IUPAC Name1H-indol-6-ylimino-[4-(6-pyridin-3-yl-1H-benzimidazol-2-yl)benzoyl]iminoazanium
SMILESO=C(N=[N+]=Nc1ccc2cc[nH]c2c1)c1ccc(-c2nc3ccc(-c4cccnc4)cc3[nH]2)cc1
InChIInChI=1S/C27H17N7O/c35-27(33-34-32-22-9-7-17-11-13-29-24(17)15-22)19-5-3-18(4-6-19)26-30-23-10-8-20(14-25(23)31-26)21-2-1-12-28-16-21/h1-16H,(H,30,31,35)/p+1
InChIKeyMRCZCDOPWRRQOC-UHFFFAOYSA-O
XLogP6.22
TPSA113.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.49
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-(1H-indol-6-yl)-6-(6-phenyl-1H-benzimidazol-2-yl)-1H-benzimidazole
CID 10048048
[4-[6-(1,3-benzothiazol-2-yl)-1H-benzimidazol-2-yl]benzoyl]imino-(4-morpholin-4-ylphenyl)iminoazanium
CID 175281337
(4-morpholin-4-ylphenyl)imino-[4-(6-phenylmethoxy-1H-benzimidazol-2-yl)benzoyl]iminoazanium
CID 174690511
4-[6-[2-(4-carboxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoic acid
CID 1211927
benzoylimino-[[4-[6-[(4-methoxyphenyl)methyl]-1H-benzimidazol-2-yl]-1H-indol-6-yl]imino]azanium
CID 175279903
2-chloro-N'-(2-pyridin-3-yl-3H-benzimidazol-5-yl)ethanimidamide
CID 169368117
3-pyridin-3-ylbenzoyl azide
CID 89407530
2-pyridin-3-yl-1H-benzo[f]benzimidazole
CID 3152015
bis(2-phenyl-3H-benzimidazol-5-yl)methanone
CID 174583837
2-pyridin-4-yl-3H-benzimidazole-5-carboxylic acid
CID 2771800
3,4-dihydro-1H-isoquinolin-2-yl-(2-pyridin-3-yl-3H-benzimidazol-5-yl)methanone
CID 139983113
N-(1H-indol-6-yl)-4-[6-(2-methoxyethoxy)-1H-benzimidazol-2-yl]benzamide
CID 67686907

Frequently Asked Questions

What is the IUPAC name of 1H-indol-6-ylimino-[4-(6-pyridin-3-yl-1H-benzimidazol-2-yl)benzoyl]iminoazanium?
The IUPAC name of 1H-indol-6-ylimino-[4-(6-pyridin-3-yl-1H-benzimidazol-2-yl)benzoyl]iminoazanium (CID 174703396) is 1H-indol-6-ylimino-[4-(6-pyridin-3-yl-1H-benzimidazol-2-yl)benzoyl]iminoazanium.
What is the SMILES notation for 1H-indol-6-ylimino-[4-(6-pyridin-3-yl-1H-benzimidazol-2-yl)benzoyl]iminoazanium?
The canonical SMILES for 1H-indol-6-ylimino-[4-(6-pyridin-3-yl-1H-benzimidazol-2-yl)benzoyl]iminoazanium is O=C(N=[N+]=Nc1ccc2cc[nH]c2c1)c1ccc(-c2nc3ccc(-c4cccnc4)cc3[nH]2)cc1.
What is the InChIKey of 1H-indol-6-ylimino-[4-(6-pyridin-3-yl-1H-benzimidazol-2-yl)benzoyl]iminoazanium?
The InChIKey is MRCZCDOPWRRQOC-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H17N7O/c35-27(33-34-32-22-9-7-17-11-13-29-24(17)15-22)19-5-3-18(4-6-19)26-30-23-10-8-20(14-25(23)31-26)21-2-1-12-28-16-21/h1-16H,(H,30,31,35)/p+1.
What are the key properties of 1H-indol-6-ylimino-[4-(6-pyridin-3-yl-1H-benzimidazol-2-yl)benzoyl]iminoazanium?
1H-indol-6-ylimino-[4-(6-pyridin-3-yl-1H-benzimidazol-2-yl)benzoyl]iminoazanium has a molecular weight of 456.49 g/mol, XLogP of 6.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indol-6-ylimino-[4-(6-pyridin-3-yl-1H-benzimidazol-2-yl)benzoyl]iminoazanium is sourced from PubChem (CID 174703396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).