3-(4-methylsulfanylbenzoyl)-1H-indole-5-carbonitrile

C17H12N2OS — CID 107919821

IUPAC3-(4-methylsulfanylbenzoyl)-1H-indole-5-carbonitrile
SMILESCSc1ccc(C(=O)c2c[nH]c3ccc(C#N)cc23)cc1
InChIInChI=1S/C17H12N2OS/c1-21-13-5-3-12(4-6-13)17(20)15-10-19-16-7-2-11(9-18)8-14(15)16/h2-8,10,19H,1H3
InChIKeyDPLPLFYYONGCPY-UHFFFAOYSA-N
MW292.36 g/mol
LogP3.99
Rot. Bonds3

About 3-(4-methylsulfanylbenzoyl)-1H-indole-5-carbonitrile

3-(4-methylsulfanylbenzoyl)-1H-indole-5-carbonitrile (PubChem CID 107919821) has the molecular formula C17H12N2OS and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-(4-methylsulfanylbenzoyl)-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-(4-methylsulfanylbenzoyl)-1H-indole-5-carbonitrile
PubChem CID107919821
Molecular FormulaC17H12N2OS
Molecular Weight292.36 g/mol
Exact Mass292.07
IUPAC Name3-(4-methylsulfanylbenzoyl)-1H-indole-5-carbonitrile
SMILESCSc1ccc(C(=O)c2c[nH]c3ccc(C#N)cc23)cc1
InChIInChI=1S/C17H12N2OS/c1-21-13-5-3-12(4-6-13)17(20)15-10-19-16-7-2-11(9-18)8-14(15)16/h2-8,10,19H,1H3
InChIKeyDPLPLFYYONGCPY-UHFFFAOYSA-N
XLogP3.99
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-fluoro-5-methylbenzoyl)-1H-indole-5-carbonitrile
CID 107919798
3-(3,5-diaminobenzoyl)-1H-indole-5-carbonitrile
CID 107920935
4-(5-methoxy-1H-indole-3-carbonyl)benzonitrile
CID 53417893
3-acetyl-1H-indole-5-carbonitrile
CID 28505
3-(3-bromo-5-fluorobenzoyl)-1H-indole-5-carbonitrile
CID 107919850
3-(3-chloro-5-methylbenzoyl)-1H-indole-5-carbonitrile
CID 107919914
3-(3-iodobenzoyl)-1H-indole-5-carbonitrile
CID 107919842
3-(2,2-dimethylpropanoyl)-1H-indole-5-carbonitrile
CID 103942640
3-(4-chlorobenzoyl)-1H-indole-6-carbonitrile
CID 107916653
3-(2,3-difluorobenzoyl)-1H-indole-5-carbonitrile
CID 107919907
3-(4-methoxybenzoyl)-1H-indole-6-carbonitrile
CID 107916754
3-(2,6-dichlorobenzoyl)-1H-indole-5-carbonitrile
CID 107919886

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfanylbenzoyl)-1H-indole-5-carbonitrile?
The IUPAC name of 3-(4-methylsulfanylbenzoyl)-1H-indole-5-carbonitrile (CID 107919821) is 3-(4-methylsulfanylbenzoyl)-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-(4-methylsulfanylbenzoyl)-1H-indole-5-carbonitrile?
The canonical SMILES for 3-(4-methylsulfanylbenzoyl)-1H-indole-5-carbonitrile is CSc1ccc(C(=O)c2c[nH]c3ccc(C#N)cc23)cc1.
What is the InChIKey of 3-(4-methylsulfanylbenzoyl)-1H-indole-5-carbonitrile?
The InChIKey is DPLPLFYYONGCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2OS/c1-21-13-5-3-12(4-6-13)17(20)15-10-19-16-7-2-11(9-18)8-14(15)16/h2-8,10,19H,1H3.
What are the key properties of 3-(4-methylsulfanylbenzoyl)-1H-indole-5-carbonitrile?
3-(4-methylsulfanylbenzoyl)-1H-indole-5-carbonitrile has a molecular weight of 292.36 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfanylbenzoyl)-1H-indole-5-carbonitrile is sourced from PubChem (CID 107919821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).