4-[6-fluoro-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylindol-5-yl]sulfanylpyridine-2-carbonitrile

C22H16FN3O3S2 — CID 176852486

IUPAC4-[6-fluoro-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylindol-5-yl]sulfanylpyridine-2-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2ccc3c(CO)c(Sc4ccnc(C#N)c4)c(F)cc32)cc1
InChIInChI=1S/C22H16FN3O3S2/c1-14-2-4-17(5-3-14)31(28,29)26-9-7-18-19(13-27)22(20(23)11-21(18)26)30-16-6-8-25-15(10-16)12-24/h2-11,27H,13H2,1H3
InChIKeyDUBFVSIZGPVJCN-UHFFFAOYSA-N
MW453.52 g/mol
LogP4.24
Rot. Bonds5

About 4-[6-fluoro-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylindol-5-yl]sulfanylpyridine-2-carbonitrile

4-[6-fluoro-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylindol-5-yl]sulfanylpyridine-2-carbonitrile (PubChem CID 176852486) has the molecular formula C22H16FN3O3S2 and a molecular weight of 453.52 g/mol. Its IUPAC name is 4-[6-fluoro-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylindol-5-yl]sulfanylpyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[6-fluoro-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylindol-5-yl]sulfanylpyridine-2-carbonitrile
PubChem CID176852486
Molecular FormulaC22H16FN3O3S2
Molecular Weight453.52 g/mol
Exact Mass453.06
IUPAC Name4-[6-fluoro-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylindol-5-yl]sulfanylpyridine-2-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2ccc3c(CO)c(Sc4ccnc(C#N)c4)c(F)cc32)cc1
InChIInChI=1S/C22H16FN3O3S2/c1-14-2-4-17(5-3-14)31(28,29)26-9-7-18-19(13-27)22(20(23)11-21(18)26)30-16-6-8-25-15(10-16)12-24/h2-11,27H,13H2,1H3
InChIKeyDUBFVSIZGPVJCN-UHFFFAOYSA-N
XLogP4.24
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-(1,2,2-trifluoroethyl)indol-5-yl]oxybenzonitrile
CID 175573863
[4-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]methanol
CID 68791607
1-(benzenesulfonyl)-6-fluoro-4-(methylaminomethyl)indol-5-ol
CID 59513586
1-[6-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-5-yl]ethanone
CID 86689856
3-[1-(4-methylphenyl)sulfonylindol-4-yl]oxypropan-1-ol
CID 11725119
2-[[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]methylsulfanyl]pyridine-4-carbonitrile
CID 86731147
5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine-2-carbonitrile
CID 58382109
methyl 3-[6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindol-4-yl]-2,2-dimethylpropanoate
CID 176798944
4-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
CID 58691740
5-fluoro-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 137352450

Frequently Asked Questions

What is the IUPAC name of 4-[6-fluoro-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylindol-5-yl]sulfanylpyridine-2-carbonitrile?
The IUPAC name of 4-[6-fluoro-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylindol-5-yl]sulfanylpyridine-2-carbonitrile (CID 176852486) is 4-[6-fluoro-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylindol-5-yl]sulfanylpyridine-2-carbonitrile.
What is the SMILES notation for 4-[6-fluoro-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylindol-5-yl]sulfanylpyridine-2-carbonitrile?
The canonical SMILES for 4-[6-fluoro-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylindol-5-yl]sulfanylpyridine-2-carbonitrile is Cc1ccc(S(=O)(=O)n2ccc3c(CO)c(Sc4ccnc(C#N)c4)c(F)cc32)cc1.
What is the InChIKey of 4-[6-fluoro-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylindol-5-yl]sulfanylpyridine-2-carbonitrile?
The InChIKey is DUBFVSIZGPVJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O3S2/c1-14-2-4-17(5-3-14)31(28,29)26-9-7-18-19(13-27)22(20(23)11-21(18)26)30-16-6-8-25-15(10-16)12-24/h2-11,27H,13H2,1H3.
What are the key properties of 4-[6-fluoro-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylindol-5-yl]sulfanylpyridine-2-carbonitrile?
4-[6-fluoro-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylindol-5-yl]sulfanylpyridine-2-carbonitrile has a molecular weight of 453.52 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-fluoro-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylindol-5-yl]sulfanylpyridine-2-carbonitrile is sourced from PubChem (CID 176852486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).