3-[6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindol-4-yl]propan-1-ol

C25H20F2N2O4S — CID 176798887

IUPAC3-[6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindol-4-yl]propan-1-ol
SMILES[C-]#[N+]c1cc(Oc2c(F)cc3c(ccn3S(=O)(=O)c3ccc(C)cc3)c2CCCO)ccc1F
InChIInChI=1S/C25H20F2N2O4S/c1-16-5-8-18(9-6-16)34(31,32)29-12-11-19-20(4-3-13-30)25(22(27)15-24(19)29)33-17-7-10-21(26)23(14-17)28-2/h5-12,14-15,30H,3-4,13H2,1H3
InChIKeyDUQBEBPHUUIMLX-UHFFFAOYSA-N
MW482.51 g/mol
LogP5.73
Rot. Bonds7

About 3-[6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindol-4-yl]propan-1-ol

3-[6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindol-4-yl]propan-1-ol (PubChem CID 176798887) has the molecular formula C25H20F2N2O4S and a molecular weight of 482.51 g/mol. Its IUPAC name is 3-[6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindol-4-yl]propan-1-ol.

Molecular Properties

Compound Name3-[6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindol-4-yl]propan-1-ol
PubChem CID176798887
Molecular FormulaC25H20F2N2O4S
Molecular Weight482.51 g/mol
Exact Mass482.11
IUPAC Name3-[6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindol-4-yl]propan-1-ol
SMILES[C-]#[N+]c1cc(Oc2c(F)cc3c(ccn3S(=O)(=O)c3ccc(C)cc3)c2CCCO)ccc1F
InChIInChI=1S/C25H20F2N2O4S/c1-16-5-8-18(9-6-16)34(31,32)29-12-11-19-20(4-3-13-30)25(22(27)15-24(19)29)33-17-7-10-21(26)23(14-17)28-2/h5-12,14-15,30H,3-4,13H2,1H3
InChIKeyDUQBEBPHUUIMLX-UHFFFAOYSA-N
XLogP5.73
TPSA72.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.51
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindol-4-yl]-2,2-dimethylpropanoate
CID 176798944
2-[[1-(benzenesulfonyl)-6-fluoro-5-(4-fluoro-3-isocyanophenoxy)indol-4-yl]methyl]-4-bromo-1,3-thiazole
CID 176852588
(E)-3-(dimethylamino)-1-[2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-prop-2-enylindol-5-yl]oxyphenyl]prop-2-en-1-one
CID 171079209
6-fluoro-5-(3-isocyanophenoxy)-1-(4-methylphenyl)sulfonyl-4-methylsulfanylindole
CID 171771317
1-(benzenesulfonyl)-6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-4-[[1-(oxan-2-yl)pyrazol-3-yl]methyl]indole
CID 176798781
2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-methylsulfinylindol-5-yl]oxybenzonitrile
CID 167504395
2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-(1,2,2-trifluoroethyl)indol-5-yl]oxybenzonitrile
CID 175573863
(E)-1-[5-[4-bromo-6-fluoro-1-(4-methylphenyl)sulfonylindol-5-yl]oxy-2-fluorophenyl]-3-(dimethylamino)-2-methylprop-2-en-1-one
CID 171076526
3-[1-(4-methylphenyl)sulfonylindol-4-yl]oxypropan-1-ol
CID 11725119
4-ethenyl-6-fluoro-1-(4-methylphenyl)sulfonyl-5-[3-(1H-pyrazol-5-yl)phenoxy]indole
CID 171076850
4-[6-fluoro-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylindol-5-yl]sulfanylpyridine-2-carbonitrile
CID 176852486
1-[6-fluoro-5-[4-fluoro-3-[1-(oxan-2-yl)pyrazol-3-yl]phenoxy]-1-(4-methylphenyl)sulfonylindol-4-yl]ethane-1,2-diol
CID 171076220

Frequently Asked Questions

What is the IUPAC name of 3-[6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindol-4-yl]propan-1-ol?
The IUPAC name of 3-[6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindol-4-yl]propan-1-ol (CID 176798887) is 3-[6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindol-4-yl]propan-1-ol.
What is the SMILES notation for 3-[6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindol-4-yl]propan-1-ol?
The canonical SMILES for 3-[6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindol-4-yl]propan-1-ol is [C-]#[N+]c1cc(Oc2c(F)cc3c(ccn3S(=O)(=O)c3ccc(C)cc3)c2CCCO)ccc1F.
What is the InChIKey of 3-[6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindol-4-yl]propan-1-ol?
The InChIKey is DUQBEBPHUUIMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N2O4S/c1-16-5-8-18(9-6-16)34(31,32)29-12-11-19-20(4-3-13-30)25(22(27)15-24(19)29)33-17-7-10-21(26)23(14-17)28-2/h5-12,14-15,30H,3-4,13H2,1H3.
What are the key properties of 3-[6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindol-4-yl]propan-1-ol?
3-[6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindol-4-yl]propan-1-ol has a molecular weight of 482.51 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindol-4-yl]propan-1-ol is sourced from PubChem (CID 176798887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).