3-[3-[2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetyl]indol-1-yl]propanenitrile

C23H21ClN4O2S — CID 55359205

IUPAC3-[3-[2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetyl]indol-1-yl]propanenitrile
SMILESCOCCn1c(SCC(=O)c2cn(CCC#N)c3ccccc23)nc2cc(Cl)ccc21
InChIInChI=1S/C23H21ClN4O2S/c1-30-12-11-28-21-8-7-16(24)13-19(21)26-23(28)31-15-22(29)18-14-27(10-4-9-25)20-6-3-2-5-17(18)20/h2-3,5-8,13-14H,4,10-12,15H2,1H3
InChIKeyKJLMVZRSNGQITO-UHFFFAOYSA-N
MW452.97 g/mol
LogP5.18
Rot. Bonds9

About 3-[3-[2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetyl]indol-1-yl]propanenitrile

3-[3-[2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetyl]indol-1-yl]propanenitrile (PubChem CID 55359205) has the molecular formula C23H21ClN4O2S and a molecular weight of 452.97 g/mol. Its IUPAC name is 3-[3-[2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetyl]indol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-[2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetyl]indol-1-yl]propanenitrile
PubChem CID55359205
Molecular FormulaC23H21ClN4O2S
Molecular Weight452.97 g/mol
Exact Mass452.11
IUPAC Name3-[3-[2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetyl]indol-1-yl]propanenitrile
SMILESCOCCn1c(SCC(=O)c2cn(CCC#N)c3ccccc23)nc2cc(Cl)ccc21
InChIInChI=1S/C23H21ClN4O2S/c1-30-12-11-28-21-8-7-16(24)13-19(21)26-23(28)31-15-22(29)18-14-27(10-4-9-25)20-6-3-2-5-17(18)20/h2-3,5-8,13-14H,4,10-12,15H2,1H3
InChIKeyKJLMVZRSNGQITO-UHFFFAOYSA-N
XLogP5.18
TPSA72.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.97
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[3-[2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetyl]indol-1-yl]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-[2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetyl]indol-1-yl]propanenitrile
CID 112777954
3-[2-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]propanenitrile
CID 18163997
2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-pentan-2-ylacetamide
CID 46672821
2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-prop-2-enylacetamide
CID 51174297
3-[3-[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile
CID 112782394
3-[3-[2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]indol-1-yl]propanenitrile
CID 112785713
3-[3-[2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile
CID 16534923
3-[3-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]indol-1-yl]propanenitrile
CID 55315993
7-chloro-3-(2-methoxyethyl)-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 2611042
2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-1-(2-methylmorpholin-4-yl)ethanone
CID 51293358
1-(3,4-dimethoxyphenyl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylethanone
CID 4267164
2-(5-chloro-1-propylbenzimidazol-2-yl)sulfanyl-N-(2-methoxyethyl)acetamide
CID 7829532

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetyl]indol-1-yl]propanenitrile?
The IUPAC name of 3-[3-[2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetyl]indol-1-yl]propanenitrile (CID 55359205) is 3-[3-[2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetyl]indol-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-[2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetyl]indol-1-yl]propanenitrile?
The canonical SMILES for 3-[3-[2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetyl]indol-1-yl]propanenitrile is COCCn1c(SCC(=O)c2cn(CCC#N)c3ccccc23)nc2cc(Cl)ccc21.
What is the InChIKey of 3-[3-[2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetyl]indol-1-yl]propanenitrile?
The InChIKey is KJLMVZRSNGQITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O2S/c1-30-12-11-28-21-8-7-16(24)13-19(21)26-23(28)31-15-22(29)18-14-27(10-4-9-25)20-6-3-2-5-17(18)20/h2-3,5-8,13-14H,4,10-12,15H2,1H3.
What are the key properties of 3-[3-[2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetyl]indol-1-yl]propanenitrile?
3-[3-[2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetyl]indol-1-yl]propanenitrile has a molecular weight of 452.97 g/mol, XLogP of 5.18, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetyl]indol-1-yl]propanenitrile is sourced from PubChem (CID 55359205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).