2-(6-methyl-1H-benzimidazol-2-yl)-3-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]prop-2-enenitrile

C25H23N5O2 — CID 3148331

IUPAC2-(6-methyl-1H-benzimidazol-2-yl)-3-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]prop-2-enenitrile
SMILESCc1ccc2nc(C(C#N)=Cc3cn(CC(=O)N4CCOCC4)c4ccccc34)[nH]c2c1
InChIInChI=1S/C25H23N5O2/c1-17-6-7-21-22(12-17)28-25(27-21)18(14-26)13-19-15-30(23-5-3-2-4-20(19)23)16-24(31)29-8-10-32-11-9-29/h2-7,12-13,15H,8-11,16H2,1H3,(H,27,28)
InChIKeyWNXRGDWADVXFKZ-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.75
Rot. Bonds4

About 2-(6-methyl-1H-benzimidazol-2-yl)-3-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]prop-2-enenitrile

2-(6-methyl-1H-benzimidazol-2-yl)-3-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]prop-2-enenitrile (PubChem CID 3148331) has the molecular formula C25H23N5O2 and a molecular weight of 425.49 g/mol. Its IUPAC name is 2-(6-methyl-1H-benzimidazol-2-yl)-3-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(6-methyl-1H-benzimidazol-2-yl)-3-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]prop-2-enenitrile
PubChem CID3148331
Molecular FormulaC25H23N5O2
Molecular Weight425.49 g/mol
Exact Mass425.19
IUPAC Name2-(6-methyl-1H-benzimidazol-2-yl)-3-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]prop-2-enenitrile
SMILESCc1ccc2nc(C(C#N)=Cc3cn(CC(=O)N4CCOCC4)c4ccccc34)[nH]c2c1
InChIInChI=1S/C25H23N5O2/c1-17-6-7-21-22(12-17)28-25(27-21)18(14-26)13-19-15-30(23-5-3-2-4-20(19)23)16-24(31)29-8-10-32-11-9-29/h2-7,12-13,15H,8-11,16H2,1H3,(H,27,28)
InChIKeyWNXRGDWADVXFKZ-UHFFFAOYSA-N
XLogP3.75
TPSA86.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
2-(1H-benzimidazol-2-yl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 2959765
(E)-2-cyano-N-(3,5-dimethylphenyl)-3-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]prop-2-enamide
CID 21234339
2-(6-methyl-1H-benzimidazol-2-yl)-3-(5-morpholin-4-ylfuran-2-yl)prop-2-enenitrile
CID 3150859
(E)-2-(1H-benzimidazol-2-yl)-3-(1-benzylindol-3-yl)prop-2-enenitrile
CID 5286819
(Z)-2-(6-methoxy-1H-benzimidazol-2-yl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 126398272
methyl 3-[[3-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]indol-1-yl]methyl]benzoate
CID 6072142
2-[3-(hydroxyiminomethyl)indol-1-yl]-1-morpholin-4-ylethanone
CID 662696
3-[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 3501404
2-(1H-benzimidazol-2-yl)-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 2849770
(Z)-N-(2-chlorophenyl)-2-cyano-3-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]prop-2-enamide
CID 1279041

Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-1H-benzimidazol-2-yl)-3-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]prop-2-enenitrile?
The IUPAC name of 2-(6-methyl-1H-benzimidazol-2-yl)-3-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]prop-2-enenitrile (CID 3148331) is 2-(6-methyl-1H-benzimidazol-2-yl)-3-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]prop-2-enenitrile.
What is the SMILES notation for 2-(6-methyl-1H-benzimidazol-2-yl)-3-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]prop-2-enenitrile?
The canonical SMILES for 2-(6-methyl-1H-benzimidazol-2-yl)-3-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]prop-2-enenitrile is Cc1ccc2nc(C(C#N)=Cc3cn(CC(=O)N4CCOCC4)c4ccccc34)[nH]c2c1.
What is the InChIKey of 2-(6-methyl-1H-benzimidazol-2-yl)-3-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]prop-2-enenitrile?
The InChIKey is WNXRGDWADVXFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2/c1-17-6-7-21-22(12-17)28-25(27-21)18(14-26)13-19-15-30(23-5-3-2-4-20(19)23)16-24(31)29-8-10-32-11-9-29/h2-7,12-13,15H,8-11,16H2,1H3,(H,27,28).
What are the key properties of 2-(6-methyl-1H-benzimidazol-2-yl)-3-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]prop-2-enenitrile?
2-(6-methyl-1H-benzimidazol-2-yl)-3-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]prop-2-enenitrile has a molecular weight of 425.49 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-1H-benzimidazol-2-yl)-3-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]prop-2-enenitrile is sourced from PubChem (CID 3148331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).