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

C24H22ClNO6S — CID 59740069

IUPAC(2R,3R,4S,5S,6R)-2-[5-chloro-3-(6-hydroxynaphthalen-2-yl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](n2cc(Sc3ccc4cc(O)ccc4c3)c3cc(Cl)ccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H22ClNO6S/c25-14-3-6-18-17(9-14)20(33-16-5-2-12-7-15(28)4-1-13(12)8-16)10-26(18)24-23(31)22(30)21(29)19(11-27)32-24/h1-10,19,21-24,27-31H,11H2/t19-,21-,22+,23-,24-/m1/s1
InChIKeyDHDMDEILFAFKJQ-PFKOEMKTSA-N
MW487.96 g/mol
LogP3.28
Rot. Bonds4

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

(2R,3R,4S,5S,6R)-2-[5-chloro-3-(6-hydroxynaphthalen-2-yl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 59740069) has the molecular formula C24H22ClNO6S and a molecular weight of 487.96 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[5-chloro-3-(6-hydroxynaphthalen-2-yl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[5-chloro-3-(6-hydroxynaphthalen-2-yl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID59740069
Molecular FormulaC24H22ClNO6S
Molecular Weight487.96 g/mol
Exact Mass487.09
IUPAC Name(2R,3R,4S,5S,6R)-2-[5-chloro-3-(6-hydroxynaphthalen-2-yl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](n2cc(Sc3ccc4cc(O)ccc4c3)c3cc(Cl)ccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H22ClNO6S/c25-14-3-6-18-17(9-14)20(33-16-5-2-12-7-15(28)4-1-13(12)8-16)10-26(18)24-23(31)22(30)21(29)19(11-27)32-24/h1-10,19,21-24,27-31H,11H2/t19-,21-,22+,23-,24-/m1/s1
InChIKeyDHDMDEILFAFKJQ-PFKOEMKTSA-N
XLogP3.28
TPSA115.31 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.96
LogP ≤ 53.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

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Related Compounds

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(6-hydroxynaphthalen-2-yl)sulfanyl-5-methylindol-1-yl]oxane-3,4,5-triol
CID 59739901
(2R,3R,4S,5S,6R)-2-[6-chloro-3-[4-(oxan-4-yloxy)phenyl]sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59739873
(2S,3R,4S,5S,6R)-2-(6-chloro-3-hydroxyindol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175115335
(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-(4-ethylphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59740283
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)sulfanyl-4,6-dimethylindol-1-yl]oxane-3,4,5-triol
CID 59739989
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(4-propan-2-yloxyphenyl)sulfanylindol-1-yl]oxane-3,4,5-triol
CID 59740400
(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-[4-fluoro-3-(2-fluoro-4-hydroxyphenyl)sulfanyl-6-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59740271
(2R,3R,4S,5S,6R)-2-[4-fluoro-3-[(6-hydroxynaphthalen-2-yl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59739920
(2R,3R,4S,5S,6R)-2-[6-chloro-3-[[4-(2-hydroxyethyl)phenyl]methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59740141
(2R,3R,4S,5S,6R)-2-[4,7-dichloro-3-(4-methoxyphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59740012

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[5-chloro-3-(6-hydroxynaphthalen-2-yl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[5-chloro-3-(6-hydroxynaphthalen-2-yl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 59740069) is (2R,3R,4S,5S,6R)-2-[5-chloro-3-(6-hydroxynaphthalen-2-yl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[5-chloro-3-(6-hydroxynaphthalen-2-yl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[5-chloro-3-(6-hydroxynaphthalen-2-yl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](n2cc(Sc3ccc4cc(O)ccc4c3)c3cc(Cl)ccc32)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[5-chloro-3-(6-hydroxynaphthalen-2-yl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is DHDMDEILFAFKJQ-PFKOEMKTSA-N. The full InChI is InChI=1S/C24H22ClNO6S/c25-14-3-6-18-17(9-14)20(33-16-5-2-12-7-15(28)4-1-13(12)8-16)10-26(18)24-23(31)22(30)21(29)19(11-27)32-24/h1-10,19,21-24,27-31H,11H2/t19-,21-,22+,23-,24-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[5-chloro-3-(6-hydroxynaphthalen-2-yl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[5-chloro-3-(6-hydroxynaphthalen-2-yl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 487.96 g/mol, XLogP of 3.28, 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-[5-chloro-3-(6-hydroxynaphthalen-2-yl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 59740069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).