methyl 3-[[3-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]indol-1-yl]methyl]benzoate

C27H20N4O2 — CID 6072142

IUPACmethyl 3-[[3-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]indol-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2cc(/C=C(\C#N)c3nc4ccccc4[nH]3)c3ccccc32)c1
InChIInChI=1S/C27H20N4O2/c1-33-27(32)19-8-6-7-18(13-19)16-31-17-21(22-9-2-5-12-25(22)31)14-20(15-28)26-29-23-10-3-4-11-24(23)30-26/h2-14,17H,16H2,1H3,(H,29,30)/b20-14+
InChIKeyXKQAZTDDMTYGBL-XSFVSMFZSA-N
MW432.48 g/mol
LogP5.42
Rot. Bonds5

About methyl 3-[[3-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]indol-1-yl]methyl]benzoate

methyl 3-[[3-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]indol-1-yl]methyl]benzoate (PubChem CID 6072142) has the molecular formula C27H20N4O2 and a molecular weight of 432.48 g/mol. Its IUPAC name is methyl 3-[[3-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]indol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]indol-1-yl]methyl]benzoate
PubChem CID6072142
Molecular FormulaC27H20N4O2
Molecular Weight432.48 g/mol
Exact Mass432.16
IUPAC Namemethyl 3-[[3-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]indol-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2cc(/C=C(\C#N)c3nc4ccccc4[nH]3)c3ccccc32)c1
InChIInChI=1S/C27H20N4O2/c1-33-27(32)19-8-6-7-18(13-19)16-31-17-21(22-9-2-5-12-25(22)31)14-20(15-28)26-29-23-10-3-4-11-24(23)30-26/h2-14,17H,16H2,1H3,(H,29,30)/b20-14+
InChIKeyXKQAZTDDMTYGBL-XSFVSMFZSA-N
XLogP5.42
TPSA83.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.48
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze methyl 3-[[3-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]indol-1-yl]methyl]benzoate with MolForge

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Related Compounds

(E)-2-(1H-benzimidazol-2-yl)-3-(1-benzylindol-3-yl)prop-2-enenitrile
CID 5286819
2-(1H-benzimidazol-2-yl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 2959765
(Z)-2-(6-methoxy-1H-benzimidazol-2-yl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 126398272
ethyl 2-[3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]indol-1-yl]acetate
CID 21231306
2-(1H-benzimidazol-2-yl)-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 2849770
2-(6-methyl-1H-benzimidazol-2-yl)-3-[1-[(4-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 4206251
methyl 3-[[3-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]indol-1-yl]methyl]benzoate
CID 3944547
3-[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 3501404
2-(6-methyl-1H-benzimidazol-2-yl)-3-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]prop-2-enenitrile
CID 3148331
3-[[3-[2-cyano-2-(4-nitrophenyl)ethenyl]indol-1-yl]methyl]benzoic acid
CID 2952107
methyl 4-[[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]methyl]benzoate
CID 6142592
(E)-2-(4-methylphenyl)-3-[1-[(3-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 21375161

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]indol-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[3-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]indol-1-yl]methyl]benzoate (CID 6072142) is methyl 3-[[3-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]indol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[3-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]indol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[3-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]indol-1-yl]methyl]benzoate is COC(=O)c1cccc(Cn2cc(/C=C(\C#N)c3nc4ccccc4[nH]3)c3ccccc32)c1.
What is the InChIKey of methyl 3-[[3-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]indol-1-yl]methyl]benzoate?
The InChIKey is XKQAZTDDMTYGBL-XSFVSMFZSA-N. The full InChI is InChI=1S/C27H20N4O2/c1-33-27(32)19-8-6-7-18(13-19)16-31-17-21(22-9-2-5-12-25(22)31)14-20(15-28)26-29-23-10-3-4-11-24(23)30-26/h2-14,17H,16H2,1H3,(H,29,30)/b20-14+.
What are the key properties of methyl 3-[[3-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]indol-1-yl]methyl]benzoate?
methyl 3-[[3-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]indol-1-yl]methyl]benzoate has a molecular weight of 432.48 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]indol-1-yl]methyl]benzoate is sourced from PubChem (CID 6072142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).