(2R,3R,4S,5S,6R)-2-[4-fluoro-3-(2-fluoro-4-hydroxyphenyl)sulfanyl-6-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C21H21F2NO6S — CID 59740271

IUPAC(2R,3R,4S,5S,6R)-2-[4-fluoro-3-(2-fluoro-4-hydroxyphenyl)sulfanyl-6-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1cc(F)c2c(Sc3ccc(O)cc3F)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2c1
InChIInChI=1S/C21H21F2NO6S/c1-9-4-12(23)17-13(5-9)24(21-20(29)19(28)18(27)14(8-25)30-21)7-16(17)31-15-3-2-10(26)6-11(15)22/h2-7,14,18-21,25-29H,8H2,1H3/t14-,18-,19+,20-,21-/m1/s1
InChIKeyKUINPNJYGDVJCV-LNCSSOGTSA-N
MW453.46 g/mol
LogP2.06
Rot. Bonds4

About (2R,3R,4S,5S,6R)-2-[4-fluoro-3-(2-fluoro-4-hydroxyphenyl)sulfanyl-6-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[4-fluoro-3-(2-fluoro-4-hydroxyphenyl)sulfanyl-6-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 59740271) has the molecular formula C21H21F2NO6S and a molecular weight of 453.46 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[4-fluoro-3-(2-fluoro-4-hydroxyphenyl)sulfanyl-6-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[4-fluoro-3-(2-fluoro-4-hydroxyphenyl)sulfanyl-6-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID59740271
Molecular FormulaC21H21F2NO6S
Molecular Weight453.46 g/mol
Exact Mass453.11
IUPAC Name(2R,3R,4S,5S,6R)-2-[4-fluoro-3-(2-fluoro-4-hydroxyphenyl)sulfanyl-6-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1cc(F)c2c(Sc3ccc(O)cc3F)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2c1
InChIInChI=1S/C21H21F2NO6S/c1-9-4-12(23)17-13(5-9)24(21-20(29)19(28)18(27)14(8-25)30-21)7-16(17)31-15-3-2-10(26)6-11(15)22/h2-7,14,18-21,25-29H,8H2,1H3/t14-,18-,19+,20-,21-/m1/s1
InChIKeyKUINPNJYGDVJCV-LNCSSOGTSA-N
XLogP2.06
TPSA115.31 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 52.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2R,3R,4S,5S,6R)-2-[4-fluoro-3-(2-fluoro-4-hydroxyphenyl)sulfanyl-6-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[4-fluoro-3-(2-fluoro-4-hydroxyphenyl)sulfanyl-6-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[4-fluoro-3-(2-fluoro-4-hydroxyphenyl)sulfanyl-6-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 59740271) is (2R,3R,4S,5S,6R)-2-[4-fluoro-3-(2-fluoro-4-hydroxyphenyl)sulfanyl-6-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[4-fluoro-3-(2-fluoro-4-hydroxyphenyl)sulfanyl-6-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[4-fluoro-3-(2-fluoro-4-hydroxyphenyl)sulfanyl-6-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is Cc1cc(F)c2c(Sc3ccc(O)cc3F)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2c1.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[4-fluoro-3-(2-fluoro-4-hydroxyphenyl)sulfanyl-6-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is KUINPNJYGDVJCV-LNCSSOGTSA-N. The full InChI is InChI=1S/C21H21F2NO6S/c1-9-4-12(23)17-13(5-9)24(21-20(29)19(28)18(27)14(8-25)30-21)7-16(17)31-15-3-2-10(26)6-11(15)22/h2-7,14,18-21,25-29H,8H2,1H3/t14-,18-,19+,20-,21-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[4-fluoro-3-(2-fluoro-4-hydroxyphenyl)sulfanyl-6-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[4-fluoro-3-(2-fluoro-4-hydroxyphenyl)sulfanyl-6-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 453.46 g/mol, XLogP of 2.06, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[4-fluoro-3-(2-fluoro-4-hydroxyphenyl)sulfanyl-6-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 59740271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).