[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-6-(3-fluoropropylsulfanylamino)-5-methylindol-1-yl] thiohypoiodite

C18H20FIN4OS2 — CID 134448463

IUPAC[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-6-(3-fluoropropylsulfanylamino)-5-methylindol-1-yl] thiohypoiodite
SMILESCc1cc2cc(C(=O)/C(C#N)=C/N(C)C)n(SI)c2cc1NSCCCF
InChIInChI=1S/C18H20FIN4OS2/c1-12-7-13-8-17(18(25)14(10-21)11-23(2)3)24(27-20)16(13)9-15(12)22-26-6-4-5-19/h7-9,11,22H,4-6H2,1-3H3/b14-11+
InChIKeyDJOZGYHQBCGSPM-SDNWHVSQSA-N
MW518.42 g/mol
LogP5.37
Rot. Bonds9

About [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-6-(3-fluoropropylsulfanylamino)-5-methylindol-1-yl] thiohypoiodite

[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-6-(3-fluoropropylsulfanylamino)-5-methylindol-1-yl] thiohypoiodite (PubChem CID 134448463) has the molecular formula C18H20FIN4OS2 and a molecular weight of 518.42 g/mol. Its IUPAC name is [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-6-(3-fluoropropylsulfanylamino)-5-methylindol-1-yl] thiohypoiodite.

Molecular Properties

Compound Name[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-6-(3-fluoropropylsulfanylamino)-5-methylindol-1-yl] thiohypoiodite
PubChem CID134448463
Molecular FormulaC18H20FIN4OS2
Molecular Weight518.42 g/mol
Exact Mass518.01
IUPAC Name[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-6-(3-fluoropropylsulfanylamino)-5-methylindol-1-yl] thiohypoiodite
SMILESCc1cc2cc(C(=O)/C(C#N)=C/N(C)C)n(SI)c2cc1NSCCCF
InChIInChI=1S/C18H20FIN4OS2/c1-12-7-13-8-17(18(25)14(10-21)11-23(2)3)24(27-20)16(13)9-15(12)22-26-6-4-5-19/h7-9,11,22H,4-6H2,1-3H3/b14-11+
InChIKeyDJOZGYHQBCGSPM-SDNWHVSQSA-N
XLogP5.37
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.42
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

N-[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-fluoro-1-(4-methylphenyl)sulfonylindol-6-yl]acetamide
CID 124148291
N-[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-fluoro-1-(4-methylphenyl)sulfonylindol-6-yl]methanesulfonamide
CID 124148402
N-[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-cyclopropyl-1H-indol-6-yl]-3-fluoropropane-1-sulfonamide
CID 124149122
N-[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-fluoro-1H-indol-6-yl]methanesulfonamide
CID 124149347
N-[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-fluoro-1-(4-methylphenyl)sulfonylindol-6-yl]cyclopropanesulfonamide
CID 124149369
N-[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-fluoro-1-(trifluoromethylsulfonyl)indol-6-yl]acetamide
CID 124149415
N-[2-(2-cyanoacetyl)-5-fluoro-1H-indol-6-yl]methanesulfonamide
CID 124149523
N-[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-methyl-1-(4-methylphenyl)sulfonylindol-6-yl]-3-fluoropropane-1-sulfonamide
CID 124149611
N-[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-fluoro-1-(4-methylphenyl)sulfonylindol-6-yl]-3-fluoropropane-1-sulfonamide
CID 124149612
N-[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-fluoro-1H-indol-6-yl]acetamide
CID 124149624
N-[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-fluoro-1H-indol-6-yl]methanesulfinamide
CID 124149909
(E)-3-(dimethylamino)-2-[5-fluoro-6-(methylsulfanylamino)-1H-indole-2-carbonyl]prop-2-enenitrile
CID 134448372

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-6-(3-fluoropropylsulfanylamino)-5-methylindol-1-yl] thiohypoiodite?
The IUPAC name of [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-6-(3-fluoropropylsulfanylamino)-5-methylindol-1-yl] thiohypoiodite (CID 134448463) is [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-6-(3-fluoropropylsulfanylamino)-5-methylindol-1-yl] thiohypoiodite.
What is the SMILES notation for [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-6-(3-fluoropropylsulfanylamino)-5-methylindol-1-yl] thiohypoiodite?
The canonical SMILES for [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-6-(3-fluoropropylsulfanylamino)-5-methylindol-1-yl] thiohypoiodite is Cc1cc2cc(C(=O)/C(C#N)=C/N(C)C)n(SI)c2cc1NSCCCF.
What is the InChIKey of [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-6-(3-fluoropropylsulfanylamino)-5-methylindol-1-yl] thiohypoiodite?
The InChIKey is DJOZGYHQBCGSPM-SDNWHVSQSA-N. The full InChI is InChI=1S/C18H20FIN4OS2/c1-12-7-13-8-17(18(25)14(10-21)11-23(2)3)24(27-20)16(13)9-15(12)22-26-6-4-5-19/h7-9,11,22H,4-6H2,1-3H3/b14-11+.
What are the key properties of [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-6-(3-fluoropropylsulfanylamino)-5-methylindol-1-yl] thiohypoiodite?
[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-6-(3-fluoropropylsulfanylamino)-5-methylindol-1-yl] thiohypoiodite has a molecular weight of 518.42 g/mol, XLogP of 5.37, 9 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]-6-(3-fluoropropylsulfanylamino)-5-methylindol-1-yl] thiohypoiodite is sourced from PubChem (CID 134448463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).