(Z)-2-[1-(benzenesulfonyl)-5-fluoroindole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile

C20H16FN3O3S — CID 135144303

IUPAC(Z)-2-[1-(benzenesulfonyl)-5-fluoroindole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile
SMILESCN(C)/C=C(/C#N)C(=O)c1cc2cc(F)ccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H16FN3O3S/c1-23(2)13-15(12-22)20(25)19-11-14-10-16(21)8-9-18(14)24(19)28(26,27)17-6-4-3-5-7-17/h3-11,13H,1-2H3/b15-13-
InChIKeyDOEATZDXIIPMCA-SQFISAMPSA-N
MW397.43 g/mol
LogP3.17
Rot. Bonds5

About (Z)-2-[1-(benzenesulfonyl)-5-fluoroindole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile

(Z)-2-[1-(benzenesulfonyl)-5-fluoroindole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile (PubChem CID 135144303) has the molecular formula C20H16FN3O3S and a molecular weight of 397.43 g/mol. Its IUPAC name is (Z)-2-[1-(benzenesulfonyl)-5-fluoroindole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[1-(benzenesulfonyl)-5-fluoroindole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile
PubChem CID135144303
Molecular FormulaC20H16FN3O3S
Molecular Weight397.43 g/mol
Exact Mass397.09
IUPAC Name(Z)-2-[1-(benzenesulfonyl)-5-fluoroindole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile
SMILESCN(C)/C=C(/C#N)C(=O)c1cc2cc(F)ccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H16FN3O3S/c1-23(2)13-15(12-22)20(25)19-11-14-10-16(21)8-9-18(14)24(19)28(26,27)17-6-4-3-5-7-17/h3-11,13H,1-2H3/b15-13-
InChIKeyDOEATZDXIIPMCA-SQFISAMPSA-N
XLogP3.17
TPSA83.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-[1-(benzenesulfonyl)indole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile
CID 135144289
2-[1-(benzenesulfonyl)-4-ethylindole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile
CID 148816962
[1-(benzenesulfonyl)-5-fluoroindol-2-yl]-[1-(benzenesulfonyl)-5-phenylmethoxyindol-2-yl]methanone
CID 11513080
(Z)-2-(2,6-difluorobenzoyl)-3-(dimethylamino)prop-2-enenitrile
CID 67791369
(E)-3-(dimethylamino)-2-(1-iodo-5,6-dimethylindole-2-carbonyl)prop-2-enenitrile
CID 134449680
1-(benzenesulfonyl)-2-(2-bromoacetyl)indole-5-carbonitrile
CID 89395225
N-[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-1,5-dimethylindol-6-yl]methanesulfonamide
CID 134448374
1-(benzenesulfonyl)-5-fluoro-2-methylindole;4-hydroxy-4-methylcyclohexa-2,5-dien-1-one
CID 142912337
3-(dimethylamino)-2-(1-methylpyrrole-2-carbonyl)prop-2-enenitrile
CID 54196567
1-[1-(benzenesulfonyl)indol-2-yl]-3-methylbut-2-en-1-one
CID 23254190
1-(benzenesulfonyl)indole-2-carbonyl chloride
CID 2776221
[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-fluoro-6-formamidoindol-1-yl] thiohypoiodite;ethane
CID 145211765

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[1-(benzenesulfonyl)-5-fluoroindole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile?
The IUPAC name of (Z)-2-[1-(benzenesulfonyl)-5-fluoroindole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile (CID 135144303) is (Z)-2-[1-(benzenesulfonyl)-5-fluoroindole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-[1-(benzenesulfonyl)-5-fluoroindole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile?
The canonical SMILES for (Z)-2-[1-(benzenesulfonyl)-5-fluoroindole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile is CN(C)/C=C(/C#N)C(=O)c1cc2cc(F)ccc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of (Z)-2-[1-(benzenesulfonyl)-5-fluoroindole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile?
The InChIKey is DOEATZDXIIPMCA-SQFISAMPSA-N. The full InChI is InChI=1S/C20H16FN3O3S/c1-23(2)13-15(12-22)20(25)19-11-14-10-16(21)8-9-18(14)24(19)28(26,27)17-6-4-3-5-7-17/h3-11,13H,1-2H3/b15-13-.
What are the key properties of (Z)-2-[1-(benzenesulfonyl)-5-fluoroindole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile?
(Z)-2-[1-(benzenesulfonyl)-5-fluoroindole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile has a molecular weight of 397.43 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[1-(benzenesulfonyl)-5-fluoroindole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile is sourced from PubChem (CID 135144303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).