(E)-2-(benzenesulfonyl)-3-(2-methyl-1H-indol-3-yl)prop-2-enenitrile

C18H14N2O2S — CID 963907

IUPAC(E)-2-(benzenesulfonyl)-3-(2-methyl-1H-indol-3-yl)prop-2-enenitrile
SMILESCc1[nH]c2ccccc2c1/C=C(\C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H14N2O2S/c1-13-17(16-9-5-6-10-18(16)20-13)11-15(12-19)23(21,22)14-7-3-2-4-8-14/h2-11,20H,1H3/b15-11+
InChIKeyYGWWFNDKDCPNLQ-RVDMUPIBSA-N
MW322.39 g/mol
LogP3.81
Rot. Bonds3

About (E)-2-(benzenesulfonyl)-3-(2-methyl-1H-indol-3-yl)prop-2-enenitrile

(E)-2-(benzenesulfonyl)-3-(2-methyl-1H-indol-3-yl)prop-2-enenitrile (PubChem CID 963907) has the molecular formula C18H14N2O2S and a molecular weight of 322.39 g/mol. Its IUPAC name is (E)-2-(benzenesulfonyl)-3-(2-methyl-1H-indol-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(benzenesulfonyl)-3-(2-methyl-1H-indol-3-yl)prop-2-enenitrile
PubChem CID963907
Molecular FormulaC18H14N2O2S
Molecular Weight322.39 g/mol
Exact Mass322.08
IUPAC Name(E)-2-(benzenesulfonyl)-3-(2-methyl-1H-indol-3-yl)prop-2-enenitrile
SMILESCc1[nH]c2ccccc2c1/C=C(\C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H14N2O2S/c1-13-17(16-9-5-6-10-18(16)20-13)11-15(12-19)23(21,22)14-7-3-2-4-8-14/h2-11,20H,1H3/b15-11+
InChIKeyYGWWFNDKDCPNLQ-RVDMUPIBSA-N
XLogP3.81
TPSA73.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(benzenesulfonyl)-3-(2-methyl-1H-indol-3-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-(benzenesulfonyl)-3-(2-methyl-1H-indol-3-yl)prop-2-enenitrile (CID 963907) is (E)-2-(benzenesulfonyl)-3-(2-methyl-1H-indol-3-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(benzenesulfonyl)-3-(2-methyl-1H-indol-3-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(benzenesulfonyl)-3-(2-methyl-1H-indol-3-yl)prop-2-enenitrile is Cc1[nH]c2ccccc2c1/C=C(\C#N)S(=O)(=O)c1ccccc1.
What is the InChIKey of (E)-2-(benzenesulfonyl)-3-(2-methyl-1H-indol-3-yl)prop-2-enenitrile?
The InChIKey is YGWWFNDKDCPNLQ-RVDMUPIBSA-N. The full InChI is InChI=1S/C18H14N2O2S/c1-13-17(16-9-5-6-10-18(16)20-13)11-15(12-19)23(21,22)14-7-3-2-4-8-14/h2-11,20H,1H3/b15-11+.
What are the key properties of (E)-2-(benzenesulfonyl)-3-(2-methyl-1H-indol-3-yl)prop-2-enenitrile?
(E)-2-(benzenesulfonyl)-3-(2-methyl-1H-indol-3-yl)prop-2-enenitrile has a molecular weight of 322.39 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(benzenesulfonyl)-3-(2-methyl-1H-indol-3-yl)prop-2-enenitrile is sourced from PubChem (CID 963907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).