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

C21H21Cl2NO6S — CID 59740012

IUPAC(2R,3R,4S,5S,6R)-2-[4,7-dichloro-3-(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(Cl)c23)cc1
InChIInChI=1S/C21H21Cl2NO6S/c1-29-10-2-4-11(5-3-10)31-15-8-24(17-13(23)7-6-12(22)16(15)17)21-20(28)19(27)18(26)14(9-25)30-21/h2-8,14,18-21,25-28H,9H2,1H3/t14-,18-,19+,20-,21-/m1/s1
InChIKeyPMPLMQHVNRARKQ-LNCSSOGTSA-N
MW486.37 g/mol
LogP3.08
Rot. Bonds5

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

(2R,3R,4S,5S,6R)-2-[4,7-dichloro-3-(4-methoxyphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 59740012) has the molecular formula C21H21Cl2NO6S and a molecular weight of 486.37 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[4,7-dichloro-3-(4-methoxyphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[4,7-dichloro-3-(4-methoxyphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID59740012
Molecular FormulaC21H21Cl2NO6S
Molecular Weight486.37 g/mol
Exact Mass485.05
IUPAC Name(2R,3R,4S,5S,6R)-2-[4,7-dichloro-3-(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(Cl)c23)cc1
InChIInChI=1S/C21H21Cl2NO6S/c1-29-10-2-4-11(5-3-10)31-15-8-24(17-13(23)7-6-12(22)16(15)17)21-20(28)19(27)18(26)14(9-25)30-21/h2-8,14,18-21,25-28H,9H2,1H3/t14-,18-,19+,20-,21-/m1/s1
InChIKeyPMPLMQHVNRARKQ-LNCSSOGTSA-N
XLogP3.08
TPSA104.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.37
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R,3R,4S,5S,6R)-2-[4,7-dichloro-3-(4-methoxyphenyl)sulfanylindol-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-[4,7-dichloro-3-(4-methoxyphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[4,7-dichloro-3-(4-methoxyphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 59740012) is (2R,3R,4S,5S,6R)-2-[4,7-dichloro-3-(4-methoxyphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[4,7-dichloro-3-(4-methoxyphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[4,7-dichloro-3-(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(Cl)c23)cc1.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[4,7-dichloro-3-(4-methoxyphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is PMPLMQHVNRARKQ-LNCSSOGTSA-N. The full InChI is InChI=1S/C21H21Cl2NO6S/c1-29-10-2-4-11(5-3-10)31-15-8-24(17-13(23)7-6-12(22)16(15)17)21-20(28)19(27)18(26)14(9-25)30-21/h2-8,14,18-21,25-28H,9H2,1H3/t14-,18-,19+,20-,21-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[4,7-dichloro-3-(4-methoxyphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[4,7-dichloro-3-(4-methoxyphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 486.37 g/mol, XLogP of 3.08, 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-[4,7-dichloro-3-(4-methoxyphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 59740012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).