6-fluoro-5-(3-isocyanophenoxy)-1-(4-methylphenyl)sulfonyl-4-methylsulfanylindole

C23H17FN2O3S2 — CID 171771317

IUPAC6-fluoro-5-(3-isocyanophenoxy)-1-(4-methylphenyl)sulfonyl-4-methylsulfanylindole
SMILES[C-]#[N+]c1cccc(Oc2c(F)cc3c(ccn3S(=O)(=O)c3ccc(C)cc3)c2SC)c1
InChIInChI=1S/C23H17FN2O3S2/c1-15-7-9-18(10-8-15)31(27,28)26-12-11-19-21(26)14-20(24)22(23(19)30-3)29-17-6-4-5-16(13-17)25-2/h4-14H,1,3H3
InChIKeyKEIVZAXVXIKRBL-UHFFFAOYSA-N
MW452.53 g/mol
LogP6.39
Rot. Bonds5

About 6-fluoro-5-(3-isocyanophenoxy)-1-(4-methylphenyl)sulfonyl-4-methylsulfanylindole

6-fluoro-5-(3-isocyanophenoxy)-1-(4-methylphenyl)sulfonyl-4-methylsulfanylindole (PubChem CID 171771317) has the molecular formula C23H17FN2O3S2 and a molecular weight of 452.53 g/mol. Its IUPAC name is 6-fluoro-5-(3-isocyanophenoxy)-1-(4-methylphenyl)sulfonyl-4-methylsulfanylindole.

Molecular Properties

Compound Name6-fluoro-5-(3-isocyanophenoxy)-1-(4-methylphenyl)sulfonyl-4-methylsulfanylindole
PubChem CID171771317
Molecular FormulaC23H17FN2O3S2
Molecular Weight452.53 g/mol
Exact Mass452.07
IUPAC Name6-fluoro-5-(3-isocyanophenoxy)-1-(4-methylphenyl)sulfonyl-4-methylsulfanylindole
SMILES[C-]#[N+]c1cccc(Oc2c(F)cc3c(ccn3S(=O)(=O)c3ccc(C)cc3)c2SC)c1
InChIInChI=1S/C23H17FN2O3S2/c1-15-7-9-18(10-8-15)31(27,28)26-12-11-19-21(26)14-20(24)22(23(19)30-3)29-17-6-4-5-16(13-17)25-2/h4-14H,1,3H3
InChIKeyKEIVZAXVXIKRBL-UHFFFAOYSA-N
XLogP6.39
TPSA52.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.53
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-5-(3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindole
CID 171771360
4-ethenyl-5-(3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindole
CID 171771328
3-[6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindol-4-yl]propan-1-ol
CID 176798887
[2-fluoro-3-[1-[1-[3-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-methylsulfanylindol-5-yl]oxyphenyl]pyrazol-3-yl]ethyl]phenyl] 2-methylbutanoate
CID 175573972
methyl 3-[6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindol-4-yl]-2,2-dimethylpropanoate
CID 176798944
4-ethenyl-6-fluoro-1-(4-methylphenyl)sulfonyl-5-[3-(1H-pyrazol-5-yl)phenoxy]indole
CID 171076850
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
(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
2-[[1-(benzenesulfonyl)-6-fluoro-5-(4-fluoro-3-isocyanophenoxy)indol-4-yl]methyl]-4-bromo-1,3-thiazole
CID 176852588
3-[1-(4-methylphenyl)sulfonylindol-5-yl]oxybenzoic acid
CID 167504687

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-(3-isocyanophenoxy)-1-(4-methylphenyl)sulfonyl-4-methylsulfanylindole?
The IUPAC name of 6-fluoro-5-(3-isocyanophenoxy)-1-(4-methylphenyl)sulfonyl-4-methylsulfanylindole (CID 171771317) is 6-fluoro-5-(3-isocyanophenoxy)-1-(4-methylphenyl)sulfonyl-4-methylsulfanylindole.
What is the SMILES notation for 6-fluoro-5-(3-isocyanophenoxy)-1-(4-methylphenyl)sulfonyl-4-methylsulfanylindole?
The canonical SMILES for 6-fluoro-5-(3-isocyanophenoxy)-1-(4-methylphenyl)sulfonyl-4-methylsulfanylindole is [C-]#[N+]c1cccc(Oc2c(F)cc3c(ccn3S(=O)(=O)c3ccc(C)cc3)c2SC)c1.
What is the InChIKey of 6-fluoro-5-(3-isocyanophenoxy)-1-(4-methylphenyl)sulfonyl-4-methylsulfanylindole?
The InChIKey is KEIVZAXVXIKRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN2O3S2/c1-15-7-9-18(10-8-15)31(27,28)26-12-11-19-21(26)14-20(24)22(23(19)30-3)29-17-6-4-5-16(13-17)25-2/h4-14H,1,3H3.
What are the key properties of 6-fluoro-5-(3-isocyanophenoxy)-1-(4-methylphenyl)sulfonyl-4-methylsulfanylindole?
6-fluoro-5-(3-isocyanophenoxy)-1-(4-methylphenyl)sulfonyl-4-methylsulfanylindole has a molecular weight of 452.53 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-(3-isocyanophenoxy)-1-(4-methylphenyl)sulfonyl-4-methylsulfanylindole is sourced from PubChem (CID 171771317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).