3-[3-[2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetyl]indol-1-yl]propanenitrile

C23H20N4OS — CID 112777954

IUPAC3-[3-[2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetyl]indol-1-yl]propanenitrile
SMILESC=CCn1c(SCC(=O)c2cn(CCC#N)c3ccccc23)nc2ccccc21
InChIInChI=1S/C23H20N4OS/c1-2-13-27-21-11-6-4-9-19(21)25-23(27)29-16-22(28)18-15-26(14-7-12-24)20-10-5-3-8-17(18)20/h2-6,8-11,15H,1,7,13-14,16H2
InChIKeyFEAMWNTZYGFCOI-UHFFFAOYSA-N
MW400.51 g/mol
LogP5.07
Rot. Bonds8

About 3-[3-[2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetyl]indol-1-yl]propanenitrile

3-[3-[2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetyl]indol-1-yl]propanenitrile (PubChem CID 112777954) has the molecular formula C23H20N4OS and a molecular weight of 400.51 g/mol. Its IUPAC name is 3-[3-[2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetyl]indol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-[2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetyl]indol-1-yl]propanenitrile
PubChem CID112777954
Molecular FormulaC23H20N4OS
Molecular Weight400.51 g/mol
Exact Mass400.14
IUPAC Name3-[3-[2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetyl]indol-1-yl]propanenitrile
SMILESC=CCn1c(SCC(=O)c2cn(CCC#N)c3ccccc23)nc2ccccc21
InChIInChI=1S/C23H20N4OS/c1-2-13-27-21-11-6-4-9-19(21)25-23(27)29-16-22(28)18-15-26(14-7-12-24)20-10-5-3-8-17(18)20/h2-6,8-11,15H,1,7,13-14,16H2
InChIKeyFEAMWNTZYGFCOI-UHFFFAOYSA-N
XLogP5.07
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.51
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]indol-1-yl]propanenitrile
CID 78765199
3-[3-[2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetyl]indol-1-yl]propanenitrile
CID 55359205
3-[3-[2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]indol-1-yl]propanenitrile
CID 112785713
2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetonitrile
CID 84603793
2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid
CID 43220154
3-[3-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]indol-1-yl]propanenitrile
CID 55315993
3-[2-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]propanenitrile
CID 18163997
3-[3-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]indol-1-yl]propanenitrile
CID 55496261
3-[3-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile
CID 55311984
2-(2-methylprop-2-enylsulfanyl)-1-prop-2-enylbenzimidazole
CID 46731807
4-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]benzonitrile
CID 2386839
3-[3-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile
CID 7817861

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetyl]indol-1-yl]propanenitrile?
The IUPAC name of 3-[3-[2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetyl]indol-1-yl]propanenitrile (CID 112777954) is 3-[3-[2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetyl]indol-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-[2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetyl]indol-1-yl]propanenitrile?
The canonical SMILES for 3-[3-[2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetyl]indol-1-yl]propanenitrile is C=CCn1c(SCC(=O)c2cn(CCC#N)c3ccccc23)nc2ccccc21.
What is the InChIKey of 3-[3-[2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetyl]indol-1-yl]propanenitrile?
The InChIKey is FEAMWNTZYGFCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4OS/c1-2-13-27-21-11-6-4-9-19(21)25-23(27)29-16-22(28)18-15-26(14-7-12-24)20-10-5-3-8-17(18)20/h2-6,8-11,15H,1,7,13-14,16H2.
What are the key properties of 3-[3-[2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetyl]indol-1-yl]propanenitrile?
3-[3-[2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetyl]indol-1-yl]propanenitrile has a molecular weight of 400.51 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetyl]indol-1-yl]propanenitrile is sourced from PubChem (CID 112777954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).