2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-(1,2,2-trifluoroethyl)indol-5-yl]oxybenzonitrile

C24H15F5N2O3S — CID 175573863

IUPAC2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-(1,2,2-trifluoroethyl)indol-5-yl]oxybenzonitrile
SMILESCc1ccc(S(=O)(=O)n2ccc3c(C(F)C(F)F)c(Oc4ccc(F)c(C#N)c4)c(F)cc32)cc1
InChIInChI=1S/C24H15F5N2O3S/c1-13-2-5-16(6-3-13)35(32,33)31-9-8-17-20(31)11-19(26)23(21(17)22(27)24(28)29)34-15-4-7-18(25)14(10-15)12-30/h2-11,22,24H,1H3
InChIKeyRPSTWDDAKHUYQE-UHFFFAOYSA-N
MW506.45 g/mol
LogP6.40
Rot. Bonds6

About 2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-(1,2,2-trifluoroethyl)indol-5-yl]oxybenzonitrile

2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-(1,2,2-trifluoroethyl)indol-5-yl]oxybenzonitrile (PubChem CID 175573863) has the molecular formula C24H15F5N2O3S and a molecular weight of 506.45 g/mol. Its IUPAC name is 2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-(1,2,2-trifluoroethyl)indol-5-yl]oxybenzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-(1,2,2-trifluoroethyl)indol-5-yl]oxybenzonitrile
PubChem CID175573863
Molecular FormulaC24H15F5N2O3S
Molecular Weight506.45 g/mol
Exact Mass506.07
IUPAC Name2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-(1,2,2-trifluoroethyl)indol-5-yl]oxybenzonitrile
SMILESCc1ccc(S(=O)(=O)n2ccc3c(C(F)C(F)F)c(Oc4ccc(F)c(C#N)c4)c(F)cc32)cc1
InChIInChI=1S/C24H15F5N2O3S/c1-13-2-5-16(6-3-13)35(32,33)31-9-8-17-20(31)11-19(26)23(21(17)22(27)24(28)29)34-15-4-7-18(25)14(10-15)12-30/h2-11,22,24H,1H3
InChIKeyRPSTWDDAKHUYQE-UHFFFAOYSA-N
XLogP6.40
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.45
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-methylsulfinylindol-5-yl]oxybenzonitrile
CID 167504395
3-[6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindol-4-yl]propan-1-ol
CID 176798887
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
(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
6-fluoro-5-(3-isocyanophenoxy)-1-(4-methylphenyl)sulfonyl-4-methylsulfanylindole
CID 171771317
methyl 3-[6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindol-4-yl]-2,2-dimethylpropanoate
CID 176798944
(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
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
methyl 5-(3-cyanophenoxy)-1-(4-methylphenyl)sulfonylindole-4-carboxylate
CID 167504452
3-[1-(4-methylphenyl)sulfonylindol-5-yl]oxybenzoic acid
CID 167504687
4-bromo-6-fluoro-5-[2-fluoro-5-[4-fluoro-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]-1-(4-methylphenyl)sulfonylindole
CID 171077546

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-(1,2,2-trifluoroethyl)indol-5-yl]oxybenzonitrile?
The IUPAC name of 2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-(1,2,2-trifluoroethyl)indol-5-yl]oxybenzonitrile (CID 175573863) is 2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-(1,2,2-trifluoroethyl)indol-5-yl]oxybenzonitrile.
What is the SMILES notation for 2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-(1,2,2-trifluoroethyl)indol-5-yl]oxybenzonitrile?
The canonical SMILES for 2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-(1,2,2-trifluoroethyl)indol-5-yl]oxybenzonitrile is Cc1ccc(S(=O)(=O)n2ccc3c(C(F)C(F)F)c(Oc4ccc(F)c(C#N)c4)c(F)cc32)cc1.
What is the InChIKey of 2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-(1,2,2-trifluoroethyl)indol-5-yl]oxybenzonitrile?
The InChIKey is RPSTWDDAKHUYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F5N2O3S/c1-13-2-5-16(6-3-13)35(32,33)31-9-8-17-20(31)11-19(26)23(21(17)22(27)24(28)29)34-15-4-7-18(25)14(10-15)12-30/h2-11,22,24H,1H3.
What are the key properties of 2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-(1,2,2-trifluoroethyl)indol-5-yl]oxybenzonitrile?
2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-(1,2,2-trifluoroethyl)indol-5-yl]oxybenzonitrile has a molecular weight of 506.45 g/mol, XLogP of 6.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-(1,2,2-trifluoroethyl)indol-5-yl]oxybenzonitrile is sourced from PubChem (CID 175573863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).