2-butyl-6,7-dichloro-4-methylsulfanyl-1H-indole-5-carbonitrile

C14H14Cl2N2S — CID 101457767

IUPAC2-butyl-6,7-dichloro-4-methylsulfanyl-1H-indole-5-carbonitrile
SMILESCCCCc1cc2c(SC)c(C#N)c(Cl)c(Cl)c2[nH]1
InChIInChI=1S/C14H14Cl2N2S/c1-3-4-5-8-6-9-13(18-8)12(16)11(15)10(7-17)14(9)19-2/h6,18H,3-5H2,1-2H3
InChIKeyFMAULWSSQKMLDL-UHFFFAOYSA-N
MW313.25 g/mol
LogP5.41
Rot. Bonds4

About 2-butyl-6,7-dichloro-4-methylsulfanyl-1H-indole-5-carbonitrile

2-butyl-6,7-dichloro-4-methylsulfanyl-1H-indole-5-carbonitrile (PubChem CID 101457767) has the molecular formula C14H14Cl2N2S and a molecular weight of 313.25 g/mol. Its IUPAC name is 2-butyl-6,7-dichloro-4-methylsulfanyl-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name2-butyl-6,7-dichloro-4-methylsulfanyl-1H-indole-5-carbonitrile
PubChem CID101457767
Molecular FormulaC14H14Cl2N2S
Molecular Weight313.25 g/mol
Exact Mass312.03
IUPAC Name2-butyl-6,7-dichloro-4-methylsulfanyl-1H-indole-5-carbonitrile
SMILESCCCCc1cc2c(SC)c(C#N)c(Cl)c(Cl)c2[nH]1
InChIInChI=1S/C14H14Cl2N2S/c1-3-4-5-8-6-9-13(18-8)12(16)11(15)10(7-17)14(9)19-2/h6,18H,3-5H2,1-2H3
InChIKeyFMAULWSSQKMLDL-UHFFFAOYSA-N
XLogP5.41
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.25
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-6,7-dichloro-4-methylsulfanyl-1H-indole-5-carbonitrile?
The IUPAC name of 2-butyl-6,7-dichloro-4-methylsulfanyl-1H-indole-5-carbonitrile (CID 101457767) is 2-butyl-6,7-dichloro-4-methylsulfanyl-1H-indole-5-carbonitrile.
What is the SMILES notation for 2-butyl-6,7-dichloro-4-methylsulfanyl-1H-indole-5-carbonitrile?
The canonical SMILES for 2-butyl-6,7-dichloro-4-methylsulfanyl-1H-indole-5-carbonitrile is CCCCc1cc2c(SC)c(C#N)c(Cl)c(Cl)c2[nH]1.
What is the InChIKey of 2-butyl-6,7-dichloro-4-methylsulfanyl-1H-indole-5-carbonitrile?
The InChIKey is FMAULWSSQKMLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2S/c1-3-4-5-8-6-9-13(18-8)12(16)11(15)10(7-17)14(9)19-2/h6,18H,3-5H2,1-2H3.
What are the key properties of 2-butyl-6,7-dichloro-4-methylsulfanyl-1H-indole-5-carbonitrile?
2-butyl-6,7-dichloro-4-methylsulfanyl-1H-indole-5-carbonitrile has a molecular weight of 313.25 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6,7-dichloro-4-methylsulfanyl-1H-indole-5-carbonitrile is sourced from PubChem (CID 101457767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).