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

C26H20N2O4S — CID 45029403

IUPAC(E)-2-(benzenesulfonyl)-3-[1-[2-(3-methoxyphenyl)-2-oxoethyl]indol-3-yl]prop-2-enenitrile
SMILESCOc1cccc(C(=O)Cn2cc(/C=C(\C#N)S(=O)(=O)c3ccccc3)c3ccccc32)c1
InChIInChI=1S/C26H20N2O4S/c1-32-21-9-7-8-19(14-21)26(29)18-28-17-20(24-12-5-6-13-25(24)28)15-23(16-27)33(30,31)22-10-3-2-4-11-22/h2-15,17H,18H2,1H3/b23-15+
InChIKeyULSFUXKWUCYBQA-HZHRSRAPSA-N
MW456.52 g/mol
LogP4.87
Rot. Bonds7

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

(E)-2-(benzenesulfonyl)-3-[1-[2-(3-methoxyphenyl)-2-oxoethyl]indol-3-yl]prop-2-enenitrile (PubChem CID 45029403) has the molecular formula C26H20N2O4S and a molecular weight of 456.52 g/mol. Its IUPAC name is (E)-2-(benzenesulfonyl)-3-[1-[2-(3-methoxyphenyl)-2-oxoethyl]indol-3-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(benzenesulfonyl)-3-[1-[2-(3-methoxyphenyl)-2-oxoethyl]indol-3-yl]prop-2-enenitrile
PubChem CID45029403
Molecular FormulaC26H20N2O4S
Molecular Weight456.52 g/mol
Exact Mass456.11
IUPAC Name(E)-2-(benzenesulfonyl)-3-[1-[2-(3-methoxyphenyl)-2-oxoethyl]indol-3-yl]prop-2-enenitrile
SMILESCOc1cccc(C(=O)Cn2cc(/C=C(\C#N)S(=O)(=O)c3ccccc3)c3ccccc32)c1
InChIInChI=1S/C26H20N2O4S/c1-32-21-9-7-8-19(14-21)26(29)18-28-17-20(24-12-5-6-13-25(24)28)15-23(16-27)33(30,31)22-10-3-2-4-11-22/h2-15,17H,18H2,1H3/b23-15+
InChIKeyULSFUXKWUCYBQA-HZHRSRAPSA-N
XLogP4.87
TPSA89.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(benzenesulfonyl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 733325
(E)-3-[1-[(3-chlorophenyl)methyl]indol-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
CID 17349261
(Z)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-(3-methoxyphenyl)prop-2-enamide
CID 21216119
2-[3-[2-cyano-3-(5-methoxy-2-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67273619
methyl 2-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate
CID 1130789
(Z)-2-cyano-N-(3-methoxyphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide
CID 15991170
2-[3-(benzenesulfonyl)indol-1-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 16935388
N-[2-(3-methoxyphenyl)-2-oxoethyl]benzenesulfonamide
CID 94317245
(Z)-2-(benzenesulfonyl)-3-[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]prop-2-enenitrile
CID 18806317
(E)-2-(benzenesulfonyl)-3-(2,4-dimethoxy-3-methylphenyl)prop-2-enenitrile
CID 970119
methyl 4-formyl-1-[2-(3-methoxyphenyl)-2-oxoethyl]pyrrole-2-carboxylate
CID 87648736
methyl 3-[[3-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]indol-1-yl]methyl]benzoate
CID 3944547

Frequently Asked Questions

What is the IUPAC name of (E)-2-(benzenesulfonyl)-3-[1-[2-(3-methoxyphenyl)-2-oxoethyl]indol-3-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-(benzenesulfonyl)-3-[1-[2-(3-methoxyphenyl)-2-oxoethyl]indol-3-yl]prop-2-enenitrile (CID 45029403) is (E)-2-(benzenesulfonyl)-3-[1-[2-(3-methoxyphenyl)-2-oxoethyl]indol-3-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(benzenesulfonyl)-3-[1-[2-(3-methoxyphenyl)-2-oxoethyl]indol-3-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(benzenesulfonyl)-3-[1-[2-(3-methoxyphenyl)-2-oxoethyl]indol-3-yl]prop-2-enenitrile is COc1cccc(C(=O)Cn2cc(/C=C(\C#N)S(=O)(=O)c3ccccc3)c3ccccc32)c1.
What is the InChIKey of (E)-2-(benzenesulfonyl)-3-[1-[2-(3-methoxyphenyl)-2-oxoethyl]indol-3-yl]prop-2-enenitrile?
The InChIKey is ULSFUXKWUCYBQA-HZHRSRAPSA-N. The full InChI is InChI=1S/C26H20N2O4S/c1-32-21-9-7-8-19(14-21)26(29)18-28-17-20(24-12-5-6-13-25(24)28)15-23(16-27)33(30,31)22-10-3-2-4-11-22/h2-15,17H,18H2,1H3/b23-15+.
What are the key properties of (E)-2-(benzenesulfonyl)-3-[1-[2-(3-methoxyphenyl)-2-oxoethyl]indol-3-yl]prop-2-enenitrile?
(E)-2-(benzenesulfonyl)-3-[1-[2-(3-methoxyphenyl)-2-oxoethyl]indol-3-yl]prop-2-enenitrile has a molecular weight of 456.52 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(benzenesulfonyl)-3-[1-[2-(3-methoxyphenyl)-2-oxoethyl]indol-3-yl]prop-2-enenitrile is sourced from PubChem (CID 45029403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).