[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-fluoro-6-(methanesulfonamido)indol-1-yl] thiohypoiodite

C15H14FIN4O3S2 — CID 146258101

IUPAC[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-fluoro-6-(methanesulfonamido)indol-1-yl] thiohypoiodite
SMILESCN(C)/C=C(\C#N)C(=O)c1cc2cc(F)c(NS(C)(=O)=O)cc2n1SI
InChIInChI=1S/C15H14FIN4O3S2/c1-20(2)8-10(7-18)15(22)14-5-9-4-11(16)12(19-26(3,23)24)6-13(9)21(14)25-17/h4-6,8,19H,1-3H3/b10-8+
InChIKeyCHWASQLFWHDYIK-CSKARUKUSA-N
MW508.34 g/mol
LogP3.15
Rot. Bonds6

About [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-fluoro-6-(methanesulfonamido)indol-1-yl] thiohypoiodite

[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-fluoro-6-(methanesulfonamido)indol-1-yl] thiohypoiodite (PubChem CID 146258101) has the molecular formula C15H14FIN4O3S2 and a molecular weight of 508.34 g/mol. Its IUPAC name is [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-fluoro-6-(methanesulfonamido)indol-1-yl] thiohypoiodite.

Molecular Properties

Compound Name[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-fluoro-6-(methanesulfonamido)indol-1-yl] thiohypoiodite
PubChem CID146258101
Molecular FormulaC15H14FIN4O3S2
Molecular Weight508.34 g/mol
Exact Mass507.95
IUPAC Name[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-fluoro-6-(methanesulfonamido)indol-1-yl] thiohypoiodite
SMILESCN(C)/C=C(\C#N)C(=O)c1cc2cc(F)c(NS(C)(=O)=O)cc2n1SI
InChIInChI=1S/C15H14FIN4O3S2/c1-20(2)8-10(7-18)15(22)14-5-9-4-11(16)12(19-26(3,23)24)6-13(9)21(14)25-17/h4-6,8,19H,1-3H3/b10-8+
InChIKeyCHWASQLFWHDYIK-CSKARUKUSA-N
XLogP3.15
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.34
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-fluoro-6-formamidoindol-1-yl] thiohypoiodite;ethane
CID 145211765
[6-amino-2-[(E)-2-cyanobut-2-enoyl]-5-fluoroindol-1-yl] thiohypoiodite
CID 145211306
N-[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-1,5-dimethylindol-6-yl]methanesulfonamide
CID 134448374
[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-6-(3-fluoropropylsulfanylamino)-1-iodosulfanylindol-5-yl] hypofluorite
CID 134448417
[6-(1-acetylpiperidin-4-yl)-2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-methylindol-1-yl] thiohypoiodite
CID 145211706
[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-methyl-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite
CID 146258124
[2-[(E)-2-cyanobut-2-enoyl]-1-iodosulfanyl-6-(methylsulfanylamino)indol-5-yl] hypofluorite
CID 145211285
(E)-3-(dimethylamino)-2-[1-iodo-5-methyl-6-(methylsulfanylamino)indole-2-carbonyl]prop-2-enenitrile
CID 134448689
(E)-3-(dimethylamino)-2-(1-iodo-5,6-dimethylindole-2-carbonyl)prop-2-enenitrile
CID 134449680
[2-[(E)-2-cyanobut-2-enoyl]-6-(cyclopropylsulfanylamino)-1-iodosulfanylindol-5-yl] hypofluorite
CID 145211908
(Z)-2-[1-(benzenesulfonyl)-5-fluoroindole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile
CID 135144303
(Z)-2-[1-(benzenesulfonyl)indole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile
CID 135144289

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-fluoro-6-(methanesulfonamido)indol-1-yl] thiohypoiodite?
The IUPAC name of [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-fluoro-6-(methanesulfonamido)indol-1-yl] thiohypoiodite (CID 146258101) is [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-fluoro-6-(methanesulfonamido)indol-1-yl] thiohypoiodite.
What is the SMILES notation for [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-fluoro-6-(methanesulfonamido)indol-1-yl] thiohypoiodite?
The canonical SMILES for [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-fluoro-6-(methanesulfonamido)indol-1-yl] thiohypoiodite is CN(C)/C=C(\C#N)C(=O)c1cc2cc(F)c(NS(C)(=O)=O)cc2n1SI.
What is the InChIKey of [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-fluoro-6-(methanesulfonamido)indol-1-yl] thiohypoiodite?
The InChIKey is CHWASQLFWHDYIK-CSKARUKUSA-N. The full InChI is InChI=1S/C15H14FIN4O3S2/c1-20(2)8-10(7-18)15(22)14-5-9-4-11(16)12(19-26(3,23)24)6-13(9)21(14)25-17/h4-6,8,19H,1-3H3/b10-8+.
What are the key properties of [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-fluoro-6-(methanesulfonamido)indol-1-yl] thiohypoiodite?
[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-fluoro-6-(methanesulfonamido)indol-1-yl] thiohypoiodite has a molecular weight of 508.34 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-fluoro-6-(methanesulfonamido)indol-1-yl] thiohypoiodite is sourced from PubChem (CID 146258101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).