(E)-3-(1-methylindol-3-yl)-2-methylsulfonylprop-2-enenitrile

C13H12N2O2S — CID 122190052

IUPAC(E)-3-(1-methylindol-3-yl)-2-methylsulfonylprop-2-enenitrile
SMILESCn1cc(/C=C(\C#N)S(C)(=O)=O)c2ccccc21
InChIInChI=1S/C13H12N2O2S/c1-15-9-10(7-11(8-14)18(2,16)17)12-5-3-4-6-13(12)15/h3-7,9H,1-2H3/b11-7+
InChIKeyWSLHZLZNUGOFJQ-YRNVUSSQSA-N
MW260.32 g/mol
LogP2.09
Rot. Bonds2

About (E)-3-(1-methylindol-3-yl)-2-methylsulfonylprop-2-enenitrile

(E)-3-(1-methylindol-3-yl)-2-methylsulfonylprop-2-enenitrile (PubChem CID 122190052) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is (E)-3-(1-methylindol-3-yl)-2-methylsulfonylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(1-methylindol-3-yl)-2-methylsulfonylprop-2-enenitrile
PubChem CID122190052
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name(E)-3-(1-methylindol-3-yl)-2-methylsulfonylprop-2-enenitrile
SMILESCn1cc(/C=C(\C#N)S(C)(=O)=O)c2ccccc21
InChIInChI=1S/C13H12N2O2S/c1-15-9-10(7-11(8-14)18(2,16)17)12-5-3-4-6-13(12)15/h3-7,9H,1-2H3/b11-7+
InChIKeyWSLHZLZNUGOFJQ-YRNVUSSQSA-N
XLogP2.09
TPSA62.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-methylindol-3-yl)-2-methylsulfonylprop-2-enenitrile?
The IUPAC name of (E)-3-(1-methylindol-3-yl)-2-methylsulfonylprop-2-enenitrile (CID 122190052) is (E)-3-(1-methylindol-3-yl)-2-methylsulfonylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(1-methylindol-3-yl)-2-methylsulfonylprop-2-enenitrile?
The canonical SMILES for (E)-3-(1-methylindol-3-yl)-2-methylsulfonylprop-2-enenitrile is Cn1cc(/C=C(\C#N)S(C)(=O)=O)c2ccccc21.
What is the InChIKey of (E)-3-(1-methylindol-3-yl)-2-methylsulfonylprop-2-enenitrile?
The InChIKey is WSLHZLZNUGOFJQ-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H12N2O2S/c1-15-9-10(7-11(8-14)18(2,16)17)12-5-3-4-6-13(12)15/h3-7,9H,1-2H3/b11-7+.
What are the key properties of (E)-3-(1-methylindol-3-yl)-2-methylsulfonylprop-2-enenitrile?
(E)-3-(1-methylindol-3-yl)-2-methylsulfonylprop-2-enenitrile has a molecular weight of 260.32 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-methylindol-3-yl)-2-methylsulfonylprop-2-enenitrile is sourced from PubChem (CID 122190052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).