(E)-2-(benzenesulfonyl)-3-(1-propan-2-ylindol-3-yl)prop-2-enenitrile

C20H18N2O2S — CID 1296011

IUPAC(E)-2-(benzenesulfonyl)-3-(1-propan-2-ylindol-3-yl)prop-2-enenitrile
SMILESCC(C)n1cc(/C=C(\C#N)S(=O)(=O)c2ccccc2)c2ccccc21
InChIInChI=1S/C20H18N2O2S/c1-15(2)22-14-16(19-10-6-7-11-20(19)22)12-18(13-21)25(23,24)17-8-4-3-5-9-17/h3-12,14-15H,1-2H3/b18-12+
InChIKeyGQOIQWWORKRXFQ-LDADJPATSA-N
MW350.44 g/mol
LogP4.56
Rot. Bonds4

About (E)-2-(benzenesulfonyl)-3-(1-propan-2-ylindol-3-yl)prop-2-enenitrile

(E)-2-(benzenesulfonyl)-3-(1-propan-2-ylindol-3-yl)prop-2-enenitrile (PubChem CID 1296011) has the molecular formula C20H18N2O2S and a molecular weight of 350.44 g/mol. Its IUPAC name is (E)-2-(benzenesulfonyl)-3-(1-propan-2-ylindol-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(benzenesulfonyl)-3-(1-propan-2-ylindol-3-yl)prop-2-enenitrile
PubChem CID1296011
Molecular FormulaC20H18N2O2S
Molecular Weight350.44 g/mol
Exact Mass350.11
IUPAC Name(E)-2-(benzenesulfonyl)-3-(1-propan-2-ylindol-3-yl)prop-2-enenitrile
SMILESCC(C)n1cc(/C=C(\C#N)S(=O)(=O)c2ccccc2)c2ccccc21
InChIInChI=1S/C20H18N2O2S/c1-15(2)22-14-16(19-10-6-7-11-20(19)22)12-18(13-21)25(23,24)17-8-4-3-5-9-17/h3-12,14-15H,1-2H3/b18-12+
InChIKeyGQOIQWWORKRXFQ-LDADJPATSA-N
XLogP4.56
TPSA62.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-2-(benzenesulfonyl)-3-(1-propan-2-ylindol-3-yl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-2-(benzenesulfonyl)-3-(1-propan-2-ylindol-3-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-(benzenesulfonyl)-3-(1-propan-2-ylindol-3-yl)prop-2-enenitrile (CID 1296011) is (E)-2-(benzenesulfonyl)-3-(1-propan-2-ylindol-3-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(benzenesulfonyl)-3-(1-propan-2-ylindol-3-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(benzenesulfonyl)-3-(1-propan-2-ylindol-3-yl)prop-2-enenitrile is CC(C)n1cc(/C=C(\C#N)S(=O)(=O)c2ccccc2)c2ccccc21.
What is the InChIKey of (E)-2-(benzenesulfonyl)-3-(1-propan-2-ylindol-3-yl)prop-2-enenitrile?
The InChIKey is GQOIQWWORKRXFQ-LDADJPATSA-N. The full InChI is InChI=1S/C20H18N2O2S/c1-15(2)22-14-16(19-10-6-7-11-20(19)22)12-18(13-21)25(23,24)17-8-4-3-5-9-17/h3-12,14-15H,1-2H3/b18-12+.
What are the key properties of (E)-2-(benzenesulfonyl)-3-(1-propan-2-ylindol-3-yl)prop-2-enenitrile?
(E)-2-(benzenesulfonyl)-3-(1-propan-2-ylindol-3-yl)prop-2-enenitrile has a molecular weight of 350.44 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(benzenesulfonyl)-3-(1-propan-2-ylindol-3-yl)prop-2-enenitrile is sourced from PubChem (CID 1296011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).