(2R,3R,4S,5S,6R)-2-[6-chloro-3-(4-ethylphenyl)sulfanyl-4-fluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C22H23ClFNO5S — CID 59740161

IUPAC(2R,3R,4S,5S,6R)-2-[6-chloro-3-(4-ethylphenyl)sulfanyl-4-fluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Sc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3cc(Cl)cc(F)c23)cc1
InChIInChI=1S/C22H23ClFNO5S/c1-2-11-3-5-13(6-4-11)31-17-9-25(15-8-12(23)7-14(24)18(15)17)22-21(29)20(28)19(27)16(10-26)30-22/h3-9,16,19-22,26-29H,2,10H2,1H3/t16-,19-,20+,21-,22-/m1/s1
InChIKeyKOUXTEUQCIAWCT-RECXWPGBSA-N
MW467.95 g/mol
LogP3.12
Rot. Bonds5

About (2R,3R,4S,5S,6R)-2-[6-chloro-3-(4-ethylphenyl)sulfanyl-4-fluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[6-chloro-3-(4-ethylphenyl)sulfanyl-4-fluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 59740161) has the molecular formula C22H23ClFNO5S and a molecular weight of 467.95 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[6-chloro-3-(4-ethylphenyl)sulfanyl-4-fluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[6-chloro-3-(4-ethylphenyl)sulfanyl-4-fluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID59740161
Molecular FormulaC22H23ClFNO5S
Molecular Weight467.95 g/mol
Exact Mass467.10
IUPAC Name(2R,3R,4S,5S,6R)-2-[6-chloro-3-(4-ethylphenyl)sulfanyl-4-fluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Sc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3cc(Cl)cc(F)c23)cc1
InChIInChI=1S/C22H23ClFNO5S/c1-2-11-3-5-13(6-4-11)31-17-9-25(15-8-12(23)7-14(24)18(15)17)22-21(29)20(28)19(27)16(10-26)30-22/h3-9,16,19-22,26-29H,2,10H2,1H3/t16-,19-,20+,21-,22-/m1/s1
InChIKeyKOUXTEUQCIAWCT-RECXWPGBSA-N
XLogP3.12
TPSA95.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.95
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[6-chloro-3-(4-ethylphenyl)sulfanyl-4-fluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (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) is (2R,3R,4S,5S,6R)-2-[6-chloro-3-(4-ethylphenyl)sulfanyl-4-fluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[6-chloro-3-(4-ethylphenyl)sulfanyl-4-fluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[6-chloro-3-(4-ethylphenyl)sulfanyl-4-fluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCc1ccc(Sc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3cc(Cl)cc(F)c23)cc1.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[6-chloro-3-(4-ethylphenyl)sulfanyl-4-fluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is KOUXTEUQCIAWCT-RECXWPGBSA-N. The full InChI is InChI=1S/C22H23ClFNO5S/c1-2-11-3-5-13(6-4-11)31-17-9-25(15-8-12(23)7-14(24)18(15)17)22-21(29)20(28)19(27)16(10-26)30-22/h3-9,16,19-22,26-29H,2,10H2,1H3/t16-,19-,20+,21-,22-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[6-chloro-3-(4-ethylphenyl)sulfanyl-4-fluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[6-chloro-3-(4-ethylphenyl)sulfanyl-4-fluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 467.95 g/mol, XLogP of 3.12, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[6-chloro-3-(4-ethylphenyl)sulfanyl-4-fluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 59740161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).