(E)-2-(benzenesulfonyl)-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]prop-2-enenitrile

C24H18N2O3S — CID 54612752

IUPAC(E)-2-(benzenesulfonyl)-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]prop-2-enenitrile
SMILESCOc1ccc(-c2[nH]c3ccccc3c2/C=C(\C#N)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C24H18N2O3S/c1-29-18-13-11-17(12-14-18)24-22(21-9-5-6-10-23(21)26-24)15-20(16-25)30(27,28)19-7-3-2-4-8-19/h2-15,26H,1H3/b20-15+
InChIKeyLCQBUMMTVSXTTG-HMMYKYKNSA-N
MW414.49 g/mol
LogP5.18
Rot. Bonds5

About (E)-2-(benzenesulfonyl)-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]prop-2-enenitrile

(E)-2-(benzenesulfonyl)-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]prop-2-enenitrile (PubChem CID 54612752) has the molecular formula C24H18N2O3S and a molecular weight of 414.49 g/mol. Its IUPAC name is (E)-2-(benzenesulfonyl)-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(benzenesulfonyl)-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]prop-2-enenitrile
PubChem CID54612752
Molecular FormulaC24H18N2O3S
Molecular Weight414.49 g/mol
Exact Mass414.10
IUPAC Name(E)-2-(benzenesulfonyl)-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]prop-2-enenitrile
SMILESCOc1ccc(-c2[nH]c3ccccc3c2/C=C(\C#N)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C24H18N2O3S/c1-29-18-13-11-17(12-14-18)24-22(21-9-5-6-10-23(21)26-24)15-20(16-25)30(27,28)19-7-3-2-4-8-19/h2-15,26H,1H3/b20-15+
InChIKeyLCQBUMMTVSXTTG-HMMYKYKNSA-N
XLogP5.18
TPSA82.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.49
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-methoxyphenyl)-1H-indol-3-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-(benzenesulfonyl)-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]prop-2-enenitrile (CID 54612752) is (E)-2-(benzenesulfonyl)-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(benzenesulfonyl)-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(benzenesulfonyl)-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]prop-2-enenitrile is COc1ccc(-c2[nH]c3ccccc3c2/C=C(\C#N)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (E)-2-(benzenesulfonyl)-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]prop-2-enenitrile?
The InChIKey is LCQBUMMTVSXTTG-HMMYKYKNSA-N. The full InChI is InChI=1S/C24H18N2O3S/c1-29-18-13-11-17(12-14-18)24-22(21-9-5-6-10-23(21)26-24)15-20(16-25)30(27,28)19-7-3-2-4-8-19/h2-15,26H,1H3/b20-15+.
What are the key properties of (E)-2-(benzenesulfonyl)-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]prop-2-enenitrile?
(E)-2-(benzenesulfonyl)-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]prop-2-enenitrile has a molecular weight of 414.49 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(benzenesulfonyl)-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]prop-2-enenitrile is sourced from PubChem (CID 54612752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).