1-(1H-indol-3-yl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanone

C17H12N4O3S — CID 4540626

IUPAC1-(1H-indol-3-yl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanone
SMILESO=C(CSc1nc2ccc([N+](=O)[O-])cc2[nH]1)c1c[nH]c2ccccc12
InChIInChI=1S/C17H12N4O3S/c22-16(12-8-18-13-4-2-1-3-11(12)13)9-25-17-19-14-6-5-10(21(23)24)7-15(14)20-17/h1-8,18H,9H2,(H,19,20)
InChIKeyOYWQVJZKSUYBBV-UHFFFAOYSA-N
MW352.38 g/mol
LogP3.93
Rot. Bonds5

About 1-(1H-indol-3-yl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanone

1-(1H-indol-3-yl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanone (PubChem CID 4540626) has the molecular formula C17H12N4O3S and a molecular weight of 352.38 g/mol. Its IUPAC name is 1-(1H-indol-3-yl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(1H-indol-3-yl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanone
PubChem CID4540626
Molecular FormulaC17H12N4O3S
Molecular Weight352.38 g/mol
Exact Mass352.06
IUPAC Name1-(1H-indol-3-yl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanone
SMILESO=C(CSc1nc2ccc([N+](=O)[O-])cc2[nH]1)c1c[nH]c2ccccc12
InChIInChI=1S/C17H12N4O3S/c22-16(12-8-18-13-4-2-1-3-11(12)13)9-25-17-19-14-6-5-10(21(23)24)7-15(14)20-17/h1-8,18H,9H2,(H,19,20)
InChIKeyOYWQVJZKSUYBBV-UHFFFAOYSA-N
XLogP3.93
TPSA104.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 723051
2-(naphthalen-1-ylmethylsulfanyl)-6-nitro-1H-benzimidazole
CID 126394786
1-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-3-pyridin-2-ylpropan-2-one
CID 159276775
methyl 2-[[2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 2946638
2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[(E)-2-phenylethenyl]phenyl]acetamide
CID 17386472
2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one
CID 135447407
S-(6-nitro-1H-benzimidazol-2-yl) 2-chlorobenzenecarbothioate
CID 5105997
2-N',6-N'-bis[2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetyl]naphthalene-2,6-dicarbohydrazide
CID 73382383
N-(4-bromophenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide;hydrochloride
CID 163325535
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-1-(3-nitrophenyl)ethanone
CID 4527616
(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]but-2-enenitrile
CID 135677461
3-chloro-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]imidazo[1,2-a]pyridine
CID 21239007

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-3-yl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-(1H-indol-3-yl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanone (CID 4540626) is 1-(1H-indol-3-yl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(1H-indol-3-yl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(1H-indol-3-yl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanone is O=C(CSc1nc2ccc([N+](=O)[O-])cc2[nH]1)c1c[nH]c2ccccc12.
What is the InChIKey of 1-(1H-indol-3-yl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanone?
The InChIKey is OYWQVJZKSUYBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O3S/c22-16(12-8-18-13-4-2-1-3-11(12)13)9-25-17-19-14-6-5-10(21(23)24)7-15(14)20-17/h1-8,18H,9H2,(H,19,20).
What are the key properties of 1-(1H-indol-3-yl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanone?
1-(1H-indol-3-yl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanone has a molecular weight of 352.38 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-3-yl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 4540626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).