[2-[(E)-2-cyanobut-2-enoyl]-6-(cyclopropylsulfanylamino)-1-iodosulfanylindol-5-yl] hypofluorite

C16H13FIN3O2S2 — CID 145211908

IUPAC[2-[(E)-2-cyanobut-2-enoyl]-6-(cyclopropylsulfanylamino)-1-iodosulfanylindol-5-yl] hypofluorite
SMILESC/C=C(\C#N)C(=O)c1cc2cc(OF)c(NSC3CC3)cc2n1SI
InChIInChI=1S/C16H13FIN3O2S2/c1-2-9(8-19)16(22)14-5-10-6-15(23-17)12(20-24-11-3-4-11)7-13(10)21(14)25-18/h2,5-7,11,20H,3-4H2,1H3/b9-2+
InChIKeyHCBYURDKJAQXSS-XNWCZRBMSA-N
MW489.34 g/mol
LogP5.63
Rot. Bonds7

About [2-[(E)-2-cyanobut-2-enoyl]-6-(cyclopropylsulfanylamino)-1-iodosulfanylindol-5-yl] hypofluorite

[2-[(E)-2-cyanobut-2-enoyl]-6-(cyclopropylsulfanylamino)-1-iodosulfanylindol-5-yl] hypofluorite (PubChem CID 145211908) has the molecular formula C16H13FIN3O2S2 and a molecular weight of 489.34 g/mol. Its IUPAC name is [2-[(E)-2-cyanobut-2-enoyl]-6-(cyclopropylsulfanylamino)-1-iodosulfanylindol-5-yl] hypofluorite.

Molecular Properties

Compound Name[2-[(E)-2-cyanobut-2-enoyl]-6-(cyclopropylsulfanylamino)-1-iodosulfanylindol-5-yl] hypofluorite
PubChem CID145211908
Molecular FormulaC16H13FIN3O2S2
Molecular Weight489.34 g/mol
Exact Mass488.95
IUPAC Name[2-[(E)-2-cyanobut-2-enoyl]-6-(cyclopropylsulfanylamino)-1-iodosulfanylindol-5-yl] hypofluorite
SMILESC/C=C(\C#N)C(=O)c1cc2cc(OF)c(NSC3CC3)cc2n1SI
InChIInChI=1S/C16H13FIN3O2S2/c1-2-9(8-19)16(22)14-5-10-6-15(23-17)12(20-24-11-3-4-11)7-13(10)21(14)25-18/h2,5-7,11,20H,3-4H2,1H3/b9-2+
InChIKeyHCBYURDKJAQXSS-XNWCZRBMSA-N
XLogP5.63
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.34
LogP ≤ 55.63
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[(E)-2-cyanobut-2-enoyl]-1-iodosulfanyl-6-(methylsulfanylamino)indol-5-yl] hypofluorite
CID 145211285
[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-6-(3-fluoropropylsulfanylamino)-1-iodosulfanylindol-5-yl] hypofluorite
CID 134448417
[6-amino-2-[(E)-2-cyanobut-2-enoyl]-5-fluoroindol-1-yl] thiohypoiodite
CID 145211306
[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-fluoro-6-formamidoindol-1-yl] thiohypoiodite;ethane
CID 145211765
[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-6-(3-fluoropropylsulfanylamino)-1-methylindol-5-yl] hypofluorite
CID 134448460
[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-(2-cyanoprop-2-enoyl)-6-(1-cyclopropylsulfanylpiperidin-4-yl)-5-methylindol-1-yl] thiohypoiodite
CID 145211435
(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
(Z)-2-(3-iodobenzoyl)but-2-enenitrile
CID 58200810
N-[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-1,5-dimethylindol-6-yl]methanesulfonamide
CID 134448374

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-2-cyanobut-2-enoyl]-6-(cyclopropylsulfanylamino)-1-iodosulfanylindol-5-yl] hypofluorite?
The IUPAC name of [2-[(E)-2-cyanobut-2-enoyl]-6-(cyclopropylsulfanylamino)-1-iodosulfanylindol-5-yl] hypofluorite (CID 145211908) is [2-[(E)-2-cyanobut-2-enoyl]-6-(cyclopropylsulfanylamino)-1-iodosulfanylindol-5-yl] hypofluorite.
What is the SMILES notation for [2-[(E)-2-cyanobut-2-enoyl]-6-(cyclopropylsulfanylamino)-1-iodosulfanylindol-5-yl] hypofluorite?
The canonical SMILES for [2-[(E)-2-cyanobut-2-enoyl]-6-(cyclopropylsulfanylamino)-1-iodosulfanylindol-5-yl] hypofluorite is C/C=C(\C#N)C(=O)c1cc2cc(OF)c(NSC3CC3)cc2n1SI.
What is the InChIKey of [2-[(E)-2-cyanobut-2-enoyl]-6-(cyclopropylsulfanylamino)-1-iodosulfanylindol-5-yl] hypofluorite?
The InChIKey is HCBYURDKJAQXSS-XNWCZRBMSA-N. The full InChI is InChI=1S/C16H13FIN3O2S2/c1-2-9(8-19)16(22)14-5-10-6-15(23-17)12(20-24-11-3-4-11)7-13(10)21(14)25-18/h2,5-7,11,20H,3-4H2,1H3/b9-2+.
What are the key properties of [2-[(E)-2-cyanobut-2-enoyl]-6-(cyclopropylsulfanylamino)-1-iodosulfanylindol-5-yl] hypofluorite?
[2-[(E)-2-cyanobut-2-enoyl]-6-(cyclopropylsulfanylamino)-1-iodosulfanylindol-5-yl] hypofluorite has a molecular weight of 489.34 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-2-cyanobut-2-enoyl]-6-(cyclopropylsulfanylamino)-1-iodosulfanylindol-5-yl] hypofluorite is sourced from PubChem (CID 145211908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).