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

C17H17F2IN4O2S2 — CID 134448417

IUPAC[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-6-(3-fluoropropylsulfanylamino)-1-iodosulfanylindol-5-yl] hypofluorite
SMILESCN(C)/C=C(\C#N)C(=O)c1cc2cc(OF)c(NSCCCF)cc2n1SI
InChIInChI=1S/C17H17F2IN4O2S2/c1-23(2)10-12(9-21)17(25)15-6-11-7-16(26-19)13(22-27-5-3-4-18)8-14(11)24(15)28-20/h6-8,10,22H,3-5H2,1-2H3/b12-10+
InChIKeySMHPILWXYGFRJE-ZRDIBKRKSA-N
MW538.38 g/mol
LogP5.32
Rot. Bonds10

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

[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-6-(3-fluoropropylsulfanylamino)-1-iodosulfanylindol-5-yl] hypofluorite (PubChem CID 134448417) has the molecular formula C17H17F2IN4O2S2 and a molecular weight of 538.38 g/mol. Its IUPAC name is [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-6-(3-fluoropropylsulfanylamino)-1-iodosulfanylindol-5-yl] hypofluorite.

Molecular Properties

Compound Name[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-6-(3-fluoropropylsulfanylamino)-1-iodosulfanylindol-5-yl] hypofluorite
PubChem CID134448417
Molecular FormulaC17H17F2IN4O2S2
Molecular Weight538.38 g/mol
Exact Mass537.98
IUPAC Name[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-6-(3-fluoropropylsulfanylamino)-1-iodosulfanylindol-5-yl] hypofluorite
SMILESCN(C)/C=C(\C#N)C(=O)c1cc2cc(OF)c(NSCCCF)cc2n1SI
InChIInChI=1S/C17H17F2IN4O2S2/c1-23(2)10-12(9-21)17(25)15-6-11-7-16(26-19)13(22-27-5-3-4-18)8-14(11)24(15)28-20/h6-8,10,22H,3-5H2,1-2H3/b12-10+
InChIKeySMHPILWXYGFRJE-ZRDIBKRKSA-N
XLogP5.32
TPSA70.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.38
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-6-(3-fluoropropylsulfanylamino)-1-iodosulfanylindol-5-yl] hypofluorite?
The IUPAC name of [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-6-(3-fluoropropylsulfanylamino)-1-iodosulfanylindol-5-yl] hypofluorite (CID 134448417) is [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-6-(3-fluoropropylsulfanylamino)-1-iodosulfanylindol-5-yl] hypofluorite.
What is the SMILES notation for [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-6-(3-fluoropropylsulfanylamino)-1-iodosulfanylindol-5-yl] hypofluorite?
The canonical SMILES for [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-6-(3-fluoropropylsulfanylamino)-1-iodosulfanylindol-5-yl] hypofluorite is CN(C)/C=C(\C#N)C(=O)c1cc2cc(OF)c(NSCCCF)cc2n1SI.
What is the InChIKey of [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-6-(3-fluoropropylsulfanylamino)-1-iodosulfanylindol-5-yl] hypofluorite?
The InChIKey is SMHPILWXYGFRJE-ZRDIBKRKSA-N. The full InChI is InChI=1S/C17H17F2IN4O2S2/c1-23(2)10-12(9-21)17(25)15-6-11-7-16(26-19)13(22-27-5-3-4-18)8-14(11)24(15)28-20/h6-8,10,22H,3-5H2,1-2H3/b12-10+.
What are the key properties of [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-6-(3-fluoropropylsulfanylamino)-1-iodosulfanylindol-5-yl] hypofluorite?
[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-6-(3-fluoropropylsulfanylamino)-1-iodosulfanylindol-5-yl] hypofluorite has a molecular weight of 538.38 g/mol, XLogP of 5.32, 10 rotatable bonds, 1 hydrogen bond donors, and 8 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-iodosulfanylindol-5-yl] hypofluorite is sourced from PubChem (CID 134448417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).