4-benzylsulfanyl-1-methylindole-7-carbonitrile

C17H14N2S — CID 14910234

IUPAC4-benzylsulfanyl-1-methylindole-7-carbonitrile
SMILESCn1ccc2c(SCc3ccccc3)ccc(C#N)c21
InChIInChI=1S/C17H14N2S/c1-19-10-9-15-16(8-7-14(11-18)17(15)19)20-12-13-5-3-2-4-6-13/h2-10H,12H2,1H3
InChIKeyUZMJMUOQQDSHLS-UHFFFAOYSA-N
MW278.38 g/mol
LogP4.34
Rot. Bonds3

About 4-benzylsulfanyl-1-methylindole-7-carbonitrile

4-benzylsulfanyl-1-methylindole-7-carbonitrile (PubChem CID 14910234) has the molecular formula C17H14N2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 4-benzylsulfanyl-1-methylindole-7-carbonitrile.

Molecular Properties

Compound Name4-benzylsulfanyl-1-methylindole-7-carbonitrile
PubChem CID14910234
Molecular FormulaC17H14N2S
Molecular Weight278.38 g/mol
Exact Mass278.09
IUPAC Name4-benzylsulfanyl-1-methylindole-7-carbonitrile
SMILESCn1ccc2c(SCc3ccccc3)ccc(C#N)c21
InChIInChI=1S/C17H14N2S/c1-19-10-9-15-16(8-7-14(11-18)17(15)19)20-12-13-5-3-2-4-6-13/h2-10H,12H2,1H3
InChIKeyUZMJMUOQQDSHLS-UHFFFAOYSA-N
XLogP4.34
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-1-methylindole-7-carbonitrile?
The IUPAC name of 4-benzylsulfanyl-1-methylindole-7-carbonitrile (CID 14910234) is 4-benzylsulfanyl-1-methylindole-7-carbonitrile.
What is the SMILES notation for 4-benzylsulfanyl-1-methylindole-7-carbonitrile?
The canonical SMILES for 4-benzylsulfanyl-1-methylindole-7-carbonitrile is Cn1ccc2c(SCc3ccccc3)ccc(C#N)c21.
What is the InChIKey of 4-benzylsulfanyl-1-methylindole-7-carbonitrile?
The InChIKey is UZMJMUOQQDSHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2S/c1-19-10-9-15-16(8-7-14(11-18)17(15)19)20-12-13-5-3-2-4-6-13/h2-10H,12H2,1H3.
What are the key properties of 4-benzylsulfanyl-1-methylindole-7-carbonitrile?
4-benzylsulfanyl-1-methylindole-7-carbonitrile has a molecular weight of 278.38 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-1-methylindole-7-carbonitrile is sourced from PubChem (CID 14910234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).