(2R,3R,4S,5S,6R)-2-[7-chloro-4-fluoro-3-(2-fluoro-4-methoxyphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C21H20ClF2NO6S — CID 59739981

IUPAC(2R,3R,4S,5S,6R)-2-[7-chloro-4-fluoro-3-(2-fluoro-4-methoxyphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1ccc(Sc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(Cl)ccc(F)c23)c(F)c1
InChIInChI=1S/C21H20ClF2NO6S/c1-30-9-2-5-14(12(24)6-9)32-15-7-25(17-10(22)3-4-11(23)16(15)17)21-20(29)19(28)18(27)13(8-26)31-21/h2-7,13,18-21,26-29H,8H2,1H3/t13-,18-,19+,20-,21-/m1/s1
InChIKeySQYQNVOYQCVDDG-PTKNJCLRSA-N
MW487.91 g/mol
LogP2.71
Rot. Bonds5

About (2R,3R,4S,5S,6R)-2-[7-chloro-4-fluoro-3-(2-fluoro-4-methoxyphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[7-chloro-4-fluoro-3-(2-fluoro-4-methoxyphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 59739981) has the molecular formula C21H20ClF2NO6S and a molecular weight of 487.91 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[7-chloro-4-fluoro-3-(2-fluoro-4-methoxyphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[7-chloro-4-fluoro-3-(2-fluoro-4-methoxyphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID59739981
Molecular FormulaC21H20ClF2NO6S
Molecular Weight487.91 g/mol
Exact Mass487.07
IUPAC Name(2R,3R,4S,5S,6R)-2-[7-chloro-4-fluoro-3-(2-fluoro-4-methoxyphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1ccc(Sc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(Cl)ccc(F)c23)c(F)c1
InChIInChI=1S/C21H20ClF2NO6S/c1-30-9-2-5-14(12(24)6-9)32-15-7-25(17-10(22)3-4-11(23)16(15)17)21-20(29)19(28)18(27)13(8-26)31-21/h2-7,13,18-21,26-29H,8H2,1H3/t13-,18-,19+,20-,21-/m1/s1
InChIKeySQYQNVOYQCVDDG-PTKNJCLRSA-N
XLogP2.71
TPSA104.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.91
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R,3R,4S,5S,6R)-2-[7-chloro-4-fluoro-3-(2-fluoro-4-methoxyphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3R,4S,5S,6R)-2-[7-chloro-3-(2-fluoro-4-methoxyphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59739868
(2R,3R,4S,5S,6R)-2-[4,7-dichloro-3-(4-methoxyphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59740012
(2R,3R,4S,5S,6R)-2-[7-chloro-3-(4-ethylphenyl)sulfanyl-4-fluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59740377
(2R,3R,4S,5S,6R)-2-[7-chloro-3-(4-ethoxy-2-fluorophenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59740253
(2R,3R,4S,5S,6R)-2-[4-chloro-3-(4-methoxyphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59739811
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[7-methoxy-3-(4-methoxyphenyl)sulfanylindol-1-yl]oxane-3,4,5-triol
CID 59740293
(2R,3R,4S,5S,6R)-2-[7-chloro-3-[(4-methoxyphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59740076
(2R,3R,4S,5S,6R)-2-[6-chloro-3-(4-ethylphenyl)sulfanyl-4-fluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59740161
(2R,3R,4S,5S,6R)-2-[3-[(2-fluoro-4-methoxyphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59739962
(2R,3R,4S,5S,6R)-2-[7-chloro-3-[(4-ethoxy-2-fluorophenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59740282
(2R,3R,4S,5S,6R)-2-[6-chloro-3-[(4-ethoxy-2-fluorophenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59740117
(2S,3R,4S,5S,6R)-2-(6-chloro-3-hydroxyindol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175115335

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[7-chloro-4-fluoro-3-(2-fluoro-4-methoxyphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[7-chloro-4-fluoro-3-(2-fluoro-4-methoxyphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 59739981) is (2R,3R,4S,5S,6R)-2-[7-chloro-4-fluoro-3-(2-fluoro-4-methoxyphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[7-chloro-4-fluoro-3-(2-fluoro-4-methoxyphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[7-chloro-4-fluoro-3-(2-fluoro-4-methoxyphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is COc1ccc(Sc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(Cl)ccc(F)c23)c(F)c1.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[7-chloro-4-fluoro-3-(2-fluoro-4-methoxyphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is SQYQNVOYQCVDDG-PTKNJCLRSA-N. The full InChI is InChI=1S/C21H20ClF2NO6S/c1-30-9-2-5-14(12(24)6-9)32-15-7-25(17-10(22)3-4-11(23)16(15)17)21-20(29)19(28)18(27)13(8-26)31-21/h2-7,13,18-21,26-29H,8H2,1H3/t13-,18-,19+,20-,21-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[7-chloro-4-fluoro-3-(2-fluoro-4-methoxyphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[7-chloro-4-fluoro-3-(2-fluoro-4-methoxyphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 487.91 g/mol, XLogP of 2.71, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[7-chloro-4-fluoro-3-(2-fluoro-4-methoxyphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 59739981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).