(E)-2-(1H-benzimidazol-2-yl)-3-(1-benzylindol-3-yl)prop-2-enenitrile

C25H18N4 — CID 5286819

IUPAC(E)-2-(1H-benzimidazol-2-yl)-3-(1-benzylindol-3-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1cn(Cc2ccccc2)c2ccccc12)c1nc2ccccc2[nH]1
InChIInChI=1S/C25H18N4/c26-15-19(25-27-22-11-5-6-12-23(22)28-25)14-20-17-29(16-18-8-2-1-3-9-18)24-13-7-4-10-21(20)24/h1-14,17H,16H2,(H,27,28)/b19-14+
InChIKeySPYJNCPRYQSDKN-XMHGGMMESA-N
MW374.45 g/mol
LogP5.63
Rot. Bonds4

About (E)-2-(1H-benzimidazol-2-yl)-3-(1-benzylindol-3-yl)prop-2-enenitrile

(E)-2-(1H-benzimidazol-2-yl)-3-(1-benzylindol-3-yl)prop-2-enenitrile (PubChem CID 5286819) has the molecular formula C25H18N4 and a molecular weight of 374.45 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-(1-benzylindol-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1H-benzimidazol-2-yl)-3-(1-benzylindol-3-yl)prop-2-enenitrile
PubChem CID5286819
Molecular FormulaC25H18N4
Molecular Weight374.45 g/mol
Exact Mass374.15
IUPAC Name(E)-2-(1H-benzimidazol-2-yl)-3-(1-benzylindol-3-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1cn(Cc2ccccc2)c2ccccc12)c1nc2ccccc2[nH]1
InChIInChI=1S/C25H18N4/c26-15-19(25-27-22-11-5-6-12-23(22)28-25)14-20-17-29(16-18-8-2-1-3-9-18)24-13-7-4-10-21(20)24/h1-14,17H,16H2,(H,27,28)/b19-14+
InChIKeySPYJNCPRYQSDKN-XMHGGMMESA-N
XLogP5.63
TPSA57.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.45
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1H-benzimidazol-2-yl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 2959765
methyl 3-[[3-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]indol-1-yl]methyl]benzoate
CID 6072142
2-(1H-benzimidazol-2-yl)-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 2849770
ethyl 2-[3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]indol-1-yl]acetate
CID 21231306
2-(6-methyl-1H-benzimidazol-2-yl)-3-[1-[(4-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 4206251
(Z)-2-(6-methoxy-1H-benzimidazol-2-yl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 126398272
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
2-(1H-benzimidazol-2-yl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 4709642
2-(1H-benzimidazol-2-yl)-3-(3,5-dichloro-2-phenylmethoxyphenyl)prop-2-enenitrile
CID 2958214
4-[(E)-1-cyano-2-[1-[(4-fluorophenyl)methyl]indol-3-yl]ethenyl]benzoic acid
CID 2235443
(E)-2-(1-benzylbenzimidazol-2-yl)-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 126339698

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-(1-benzylindol-3-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-(1-benzylindol-3-yl)prop-2-enenitrile (CID 5286819) is (E)-2-(1H-benzimidazol-2-yl)-3-(1-benzylindol-3-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-3-(1-benzylindol-3-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-3-(1-benzylindol-3-yl)prop-2-enenitrile is N#C/C(=C\c1cn(Cc2ccccc2)c2ccccc12)c1nc2ccccc2[nH]1.
What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-3-(1-benzylindol-3-yl)prop-2-enenitrile?
The InChIKey is SPYJNCPRYQSDKN-XMHGGMMESA-N. The full InChI is InChI=1S/C25H18N4/c26-15-19(25-27-22-11-5-6-12-23(22)28-25)14-20-17-29(16-18-8-2-1-3-9-18)24-13-7-4-10-21(20)24/h1-14,17H,16H2,(H,27,28)/b19-14+.
What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-3-(1-benzylindol-3-yl)prop-2-enenitrile?
(E)-2-(1H-benzimidazol-2-yl)-3-(1-benzylindol-3-yl)prop-2-enenitrile has a molecular weight of 374.45 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1H-benzimidazol-2-yl)-3-(1-benzylindol-3-yl)prop-2-enenitrile is sourced from PubChem (CID 5286819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).