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

C22H23ClFNO6S — CID 59740253

IUPAC(2R,3R,4S,5S,6R)-2-[7-chloro-3-(4-ethoxy-2-fluorophenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCOc1ccc(Sc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(Cl)cccc23)c(F)c1
InChIInChI=1S/C22H23ClFNO6S/c1-2-30-11-6-7-16(14(24)8-11)32-17-9-25(18-12(17)4-3-5-13(18)23)22-21(29)20(28)19(27)15(10-26)31-22/h3-9,15,19-22,26-29H,2,10H2,1H3/t15-,19-,20+,21-,22-/m1/s1
InChIKeyRFGFSLRYPUORNO-TVONUNMFSA-N
MW483.95 g/mol
LogP2.96
Rot. Bonds6

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

(2R,3R,4S,5S,6R)-2-[7-chloro-3-(4-ethoxy-2-fluorophenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 59740253) has the molecular formula C22H23ClFNO6S and a molecular weight of 483.95 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[7-chloro-3-(4-ethoxy-2-fluorophenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[7-chloro-3-(4-ethoxy-2-fluorophenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID59740253
Molecular FormulaC22H23ClFNO6S
Molecular Weight483.95 g/mol
Exact Mass483.09
IUPAC Name(2R,3R,4S,5S,6R)-2-[7-chloro-3-(4-ethoxy-2-fluorophenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCOc1ccc(Sc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(Cl)cccc23)c(F)c1
InChIInChI=1S/C22H23ClFNO6S/c1-2-30-11-6-7-16(14(24)8-11)32-17-9-25(18-12(17)4-3-5-13(18)23)22-21(29)20(28)19(27)15(10-26)31-22/h3-9,15,19-22,26-29H,2,10H2,1H3/t15-,19-,20+,21-,22-/m1/s1
InChIKeyRFGFSLRYPUORNO-TVONUNMFSA-N
XLogP2.96
TPSA104.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.95
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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-[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-[7-chloro-4-fluoro-3-(2-fluoro-4-methoxyphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59739981
(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-[6-chloro-3-[(4-ethoxy-2-fluorophenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59740117
(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-[3-[4-(3-aminopropoxy)phenyl]sulfanyl-7-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59740168
(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-[4,7-dichloro-3-(4-methoxyphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59740012
(2R,3R,4S,5S,6R)-2-[4-chloro-3-(4-methoxyphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59739811
(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
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(4-propan-2-yloxyphenyl)sulfanylindol-1-yl]oxane-3,4,5-triol
CID 59740400

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[7-chloro-3-(4-ethoxy-2-fluorophenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (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) is (2R,3R,4S,5S,6R)-2-[7-chloro-3-(4-ethoxy-2-fluorophenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[7-chloro-3-(4-ethoxy-2-fluorophenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[7-chloro-3-(4-ethoxy-2-fluorophenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCOc1ccc(Sc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(Cl)cccc23)c(F)c1.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[7-chloro-3-(4-ethoxy-2-fluorophenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is RFGFSLRYPUORNO-TVONUNMFSA-N. The full InChI is InChI=1S/C22H23ClFNO6S/c1-2-30-11-6-7-16(14(24)8-11)32-17-9-25(18-12(17)4-3-5-13(18)23)22-21(29)20(28)19(27)15(10-26)31-22/h3-9,15,19-22,26-29H,2,10H2,1H3/t15-,19-,20+,21-,22-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[7-chloro-3-(4-ethoxy-2-fluorophenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[7-chloro-3-(4-ethoxy-2-fluorophenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 483.95 g/mol, XLogP of 2.96, 6 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-3-(4-ethoxy-2-fluorophenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 59740253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).