1-(2-tert-butylsulfonylethyl)indole-5-carbonitrile

C15H18N2O2S — CID 107920167

IUPAC1-(2-tert-butylsulfonylethyl)indole-5-carbonitrile
SMILESCC(C)(C)S(=O)(=O)CCn1ccc2cc(C#N)ccc21
InChIInChI=1S/C15H18N2O2S/c1-15(2,3)20(18,19)9-8-17-7-6-13-10-12(11-16)4-5-14(13)17/h4-7,10H,8-9H2,1-3H3
InChIKeySJVKFLZGGAEXKK-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.73
Rot. Bonds3

About 1-(2-tert-butylsulfonylethyl)indole-5-carbonitrile

1-(2-tert-butylsulfonylethyl)indole-5-carbonitrile (PubChem CID 107920167) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 1-(2-tert-butylsulfonylethyl)indole-5-carbonitrile.

Molecular Properties

Compound Name1-(2-tert-butylsulfonylethyl)indole-5-carbonitrile
PubChem CID107920167
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name1-(2-tert-butylsulfonylethyl)indole-5-carbonitrile
SMILESCC(C)(C)S(=O)(=O)CCn1ccc2cc(C#N)ccc21
InChIInChI=1S/C15H18N2O2S/c1-15(2,3)20(18,19)9-8-17-7-6-13-10-12(11-16)4-5-14(13)17/h4-7,10H,8-9H2,1-3H3
InChIKeySJVKFLZGGAEXKK-UHFFFAOYSA-N
XLogP2.73
TPSA62.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfonylethyl)indole-5-carbonitrile?
The IUPAC name of 1-(2-tert-butylsulfonylethyl)indole-5-carbonitrile (CID 107920167) is 1-(2-tert-butylsulfonylethyl)indole-5-carbonitrile.
What is the SMILES notation for 1-(2-tert-butylsulfonylethyl)indole-5-carbonitrile?
The canonical SMILES for 1-(2-tert-butylsulfonylethyl)indole-5-carbonitrile is CC(C)(C)S(=O)(=O)CCn1ccc2cc(C#N)ccc21.
What is the InChIKey of 1-(2-tert-butylsulfonylethyl)indole-5-carbonitrile?
The InChIKey is SJVKFLZGGAEXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-15(2,3)20(18,19)9-8-17-7-6-13-10-12(11-16)4-5-14(13)17/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 1-(2-tert-butylsulfonylethyl)indole-5-carbonitrile?
1-(2-tert-butylsulfonylethyl)indole-5-carbonitrile has a molecular weight of 290.39 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylsulfonylethyl)indole-5-carbonitrile is sourced from PubChem (CID 107920167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).