2-[3-(2-nitroethenyl)-1H-indol-5-yl]-1H-benzimidazole

C17H12N4O2 — CID 67595950

IUPAC2-[3-(2-nitroethenyl)-1H-indol-5-yl]-1H-benzimidazole
SMILESO=[N+]([O-])C=Cc1c[nH]c2ccc(-c3nc4ccccc4[nH]3)cc12
InChIInChI=1S/C17H12N4O2/c22-21(23)8-7-12-10-18-14-6-5-11(9-13(12)14)17-19-15-3-1-2-4-16(15)20-17/h1-10,18H,(H,19,20)
InChIKeyGCNUZDMYIOIVJM-UHFFFAOYSA-N
MW304.31 g/mol
LogP3.96
Rot. Bonds3

About 2-[3-(2-nitroethenyl)-1H-indol-5-yl]-1H-benzimidazole

2-[3-(2-nitroethenyl)-1H-indol-5-yl]-1H-benzimidazole (PubChem CID 67595950) has the molecular formula C17H12N4O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is 2-[3-(2-nitroethenyl)-1H-indol-5-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[3-(2-nitroethenyl)-1H-indol-5-yl]-1H-benzimidazole
PubChem CID67595950
Molecular FormulaC17H12N4O2
Molecular Weight304.31 g/mol
Exact Mass304.10
IUPAC Name2-[3-(2-nitroethenyl)-1H-indol-5-yl]-1H-benzimidazole
SMILESO=[N+]([O-])C=Cc1c[nH]c2ccc(-c3nc4ccccc4[nH]3)cc12
InChIInChI=1S/C17H12N4O2/c22-21(23)8-7-12-10-18-14-6-5-11(9-13(12)14)17-19-15-3-1-2-4-16(15)20-17/h1-10,18H,(H,19,20)
InChIKeyGCNUZDMYIOIVJM-UHFFFAOYSA-N
XLogP3.96
TPSA87.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

5-fluoro-3-(2-nitroethenyl)-1H-indole
CID 2774669
5-benzyl-3-[(E)-2-nitroethenyl]-1H-indole
CID 15342556
3-[(E)-2-nitroethenyl]-5-(2-phenylethyl)-1H-indole
CID 22419952
4-(1H-benzimidazol-2-yl)-2-nitrophenol
CID 135696400
2-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]-1H-benzimidazole
CID 12043258
2-(1H-indol-3-yl)-1H-benzimidazole;hydroiodide
CID 146120911
2-[4-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]-1H-benzimidazole
CID 12522580
2-(5-ethylsulfonyl-1H-indol-3-yl)-1H-benzimidazole
CID 136652316
2-[4-[3,5-bis[4-(1H-benzimidazol-2-yl)phenyl]phenyl]phenyl]-1H-benzimidazole
CID 102200427
2-(3-nitro-4-prop-2-enoxyphenyl)-1H-benzimidazole
CID 139201535
2-(6-bromonaphthalen-2-yl)-1H-benzimidazole
CID 115354152
N-[4-(1H-benzimidazol-2-yl)phenyl]-3-(2-nitrophenyl)prop-2-en-1-imine
CID 78460603

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-nitroethenyl)-1H-indol-5-yl]-1H-benzimidazole?
The IUPAC name of 2-[3-(2-nitroethenyl)-1H-indol-5-yl]-1H-benzimidazole (CID 67595950) is 2-[3-(2-nitroethenyl)-1H-indol-5-yl]-1H-benzimidazole.
What is the SMILES notation for 2-[3-(2-nitroethenyl)-1H-indol-5-yl]-1H-benzimidazole?
The canonical SMILES for 2-[3-(2-nitroethenyl)-1H-indol-5-yl]-1H-benzimidazole is O=[N+]([O-])C=Cc1c[nH]c2ccc(-c3nc4ccccc4[nH]3)cc12.
What is the InChIKey of 2-[3-(2-nitroethenyl)-1H-indol-5-yl]-1H-benzimidazole?
The InChIKey is GCNUZDMYIOIVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O2/c22-21(23)8-7-12-10-18-14-6-5-11(9-13(12)14)17-19-15-3-1-2-4-16(15)20-17/h1-10,18H,(H,19,20).
What are the key properties of 2-[3-(2-nitroethenyl)-1H-indol-5-yl]-1H-benzimidazole?
2-[3-(2-nitroethenyl)-1H-indol-5-yl]-1H-benzimidazole has a molecular weight of 304.31 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-nitroethenyl)-1H-indol-5-yl]-1H-benzimidazole is sourced from PubChem (CID 67595950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).