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

C18H20F2N4O2S — CID 134448460

IUPAC[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-6-(3-fluoropropylsulfanylamino)-1-methylindol-5-yl] hypofluorite
SMILESCN(C)/C=C(\C#N)C(=O)c1cc2cc(OF)c(NSCCCF)cc2n1C
InChIInChI=1S/C18H20F2N4O2S/c1-23(2)11-13(10-21)18(25)16-7-12-8-17(26-20)14(9-15(12)24(16)3)22-27-6-4-5-19/h7-9,11,22H,4-6H2,1-3H3/b13-11+
InChIKeyUGAZHLXRDTXZNM-ACCUITESSA-N
MW394.45 g/mol
LogP4.01
Rot. Bonds9

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

[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-6-(3-fluoropropylsulfanylamino)-1-methylindol-5-yl] hypofluorite (PubChem CID 134448460) has the molecular formula C18H20F2N4O2S and a molecular weight of 394.45 g/mol. Its IUPAC name is [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-6-(3-fluoropropylsulfanylamino)-1-methylindol-5-yl] hypofluorite.

Molecular Properties

Compound Name[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-6-(3-fluoropropylsulfanylamino)-1-methylindol-5-yl] hypofluorite
PubChem CID134448460
Molecular FormulaC18H20F2N4O2S
Molecular Weight394.45 g/mol
Exact Mass394.13
IUPAC Name[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-6-(3-fluoropropylsulfanylamino)-1-methylindol-5-yl] hypofluorite
SMILESCN(C)/C=C(\C#N)C(=O)c1cc2cc(OF)c(NSCCCF)cc2n1C
InChIInChI=1S/C18H20F2N4O2S/c1-23(2)11-13(10-21)18(25)16-7-12-8-17(26-20)14(9-15(12)24(16)3)22-27-6-4-5-19/h7-9,11,22H,4-6H2,1-3H3/b13-11+
InChIKeyUGAZHLXRDTXZNM-ACCUITESSA-N
XLogP4.01
TPSA70.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.01
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-6-(3-fluoropropylsulfanylamino)-1-methylindol-5-yl] hypofluorite?
The IUPAC name of [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-6-(3-fluoropropylsulfanylamino)-1-methylindol-5-yl] hypofluorite (CID 134448460) is [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-6-(3-fluoropropylsulfanylamino)-1-methylindol-5-yl] hypofluorite.
What is the SMILES notation for [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-6-(3-fluoropropylsulfanylamino)-1-methylindol-5-yl] hypofluorite?
The canonical SMILES for [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-6-(3-fluoropropylsulfanylamino)-1-methylindol-5-yl] hypofluorite is CN(C)/C=C(\C#N)C(=O)c1cc2cc(OF)c(NSCCCF)cc2n1C.
What is the InChIKey of [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-6-(3-fluoropropylsulfanylamino)-1-methylindol-5-yl] hypofluorite?
The InChIKey is UGAZHLXRDTXZNM-ACCUITESSA-N. The full InChI is InChI=1S/C18H20F2N4O2S/c1-23(2)11-13(10-21)18(25)16-7-12-8-17(26-20)14(9-15(12)24(16)3)22-27-6-4-5-19/h7-9,11,22H,4-6H2,1-3H3/b13-11+.
What are the key properties of [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-6-(3-fluoropropylsulfanylamino)-1-methylindol-5-yl] hypofluorite?
[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-6-(3-fluoropropylsulfanylamino)-1-methylindol-5-yl] hypofluorite has a molecular weight of 394.45 g/mol, XLogP of 4.01, 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)-1-methylindol-5-yl] hypofluorite is sourced from PubChem (CID 134448460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).