methyl 3-[6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindol-4-yl]-2,2-dimethylpropanoate

C28H24F2N2O5S — CID 176798944

IUPACmethyl 3-[6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindol-4-yl]-2,2-dimethylpropanoate
SMILES[C-]#[N+]c1cc(Oc2c(F)cc3c(ccn3S(=O)(=O)c3ccc(C)cc3)c2CC(C)(C)C(=O)OC)ccc1F
InChIInChI=1S/C28H24F2N2O5S/c1-17-6-9-19(10-7-17)38(34,35)32-13-12-20-21(16-28(2,3)27(33)36-5)26(23(30)15-25(20)32)37-18-8-11-22(29)24(14-18)31-4/h6-15H,16H2,1-3,5H3
InChIKeyZKWJJVLOLHHPSE-UHFFFAOYSA-N
MW538.57 g/mol
LogP6.55
Rot. Bonds7

About methyl 3-[6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindol-4-yl]-2,2-dimethylpropanoate

methyl 3-[6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindol-4-yl]-2,2-dimethylpropanoate (PubChem CID 176798944) has the molecular formula C28H24F2N2O5S and a molecular weight of 538.57 g/mol. Its IUPAC name is methyl 3-[6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindol-4-yl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindol-4-yl]-2,2-dimethylpropanoate
PubChem CID176798944
Molecular FormulaC28H24F2N2O5S
Molecular Weight538.57 g/mol
Exact Mass538.14
IUPAC Namemethyl 3-[6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindol-4-yl]-2,2-dimethylpropanoate
SMILES[C-]#[N+]c1cc(Oc2c(F)cc3c(ccn3S(=O)(=O)c3ccc(C)cc3)c2CC(C)(C)C(=O)OC)ccc1F
InChIInChI=1S/C28H24F2N2O5S/c1-17-6-9-19(10-7-17)38(34,35)32-13-12-20-21(16-28(2,3)27(33)36-5)26(23(30)15-25(20)32)37-18-8-11-22(29)24(14-18)31-4/h6-15H,16H2,1-3,5H3
InChIKeyZKWJJVLOLHHPSE-UHFFFAOYSA-N
XLogP6.55
TPSA78.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.57
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindol-4-yl]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindol-4-yl]-2,2-dimethylpropanoate (CID 176798944) is methyl 3-[6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindol-4-yl]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindol-4-yl]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindol-4-yl]-2,2-dimethylpropanoate is [C-]#[N+]c1cc(Oc2c(F)cc3c(ccn3S(=O)(=O)c3ccc(C)cc3)c2CC(C)(C)C(=O)OC)ccc1F.
What is the InChIKey of methyl 3-[6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindol-4-yl]-2,2-dimethylpropanoate?
The InChIKey is ZKWJJVLOLHHPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N2O5S/c1-17-6-9-19(10-7-17)38(34,35)32-13-12-20-21(16-28(2,3)27(33)36-5)26(23(30)15-25(20)32)37-18-8-11-22(29)24(14-18)31-4/h6-15H,16H2,1-3,5H3.
What are the key properties of methyl 3-[6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindol-4-yl]-2,2-dimethylpropanoate?
methyl 3-[6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindol-4-yl]-2,2-dimethylpropanoate has a molecular weight of 538.57 g/mol, XLogP of 6.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindol-4-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 176798944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).