(2R,3R,4S,5S,6R)-2-[6-chloro-3-[[4-(2-hydroxyethyl)phenyl]methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C23H26ClNO6 — CID 59740141

IUPAC(2R,3R,4S,5S,6R)-2-[6-chloro-3-[[4-(2-hydroxyethyl)phenyl]methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCCc1ccc(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3cc(Cl)ccc23)cc1
InChIInChI=1S/C23H26ClNO6/c24-16-5-6-17-15(9-14-3-1-13(2-4-14)7-8-26)11-25(18(17)10-16)23-22(30)21(29)20(28)19(12-27)31-23/h1-6,10-11,19-23,26-30H,7-9,12H2/t19-,20-,21+,22-,23-/m1/s1
InChIKeyBIDLBBVIDAWUHJ-XNBWIAOKSA-N
MW447.92 g/mol
LogP1.39
Rot. Bonds6

About (2R,3R,4S,5S,6R)-2-[6-chloro-3-[[4-(2-hydroxyethyl)phenyl]methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[6-chloro-3-[[4-(2-hydroxyethyl)phenyl]methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 59740141) has the molecular formula C23H26ClNO6 and a molecular weight of 447.92 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[6-chloro-3-[[4-(2-hydroxyethyl)phenyl]methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[6-chloro-3-[[4-(2-hydroxyethyl)phenyl]methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID59740141
Molecular FormulaC23H26ClNO6
Molecular Weight447.92 g/mol
Exact Mass447.14
IUPAC Name(2R,3R,4S,5S,6R)-2-[6-chloro-3-[[4-(2-hydroxyethyl)phenyl]methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCCc1ccc(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3cc(Cl)ccc23)cc1
InChIInChI=1S/C23H26ClNO6/c24-16-5-6-17-15(9-14-3-1-13(2-4-14)7-8-26)11-25(18(17)10-16)23-22(30)21(29)20(28)19(12-27)31-23/h1-6,10-11,19-23,26-30H,7-9,12H2/t19-,20-,21+,22-,23-/m1/s1
InChIKeyBIDLBBVIDAWUHJ-XNBWIAOKSA-N
XLogP1.39
TPSA115.31 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 51.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3R,4S,5S,6R)-2-(6-chloro-3-hydroxyindol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175115335
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-[[4-(hydroxymethyl)phenyl]methyl]-6-methylindol-1-yl]oxane-3,4,5-triol
CID 59739796
(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
bis((2S,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol);hydrate
CID 90283056
ethanol;(2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71473769
(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-benzyl-5-methoxyindol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59740050
(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
(2R,3R,4S,5S,6R)-2-[5-fluoro-3-[(4-propan-2-yloxyphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59740252
(3R,4S,5S,6R)-2-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59595018
(2R,3R,4S,5S,6R)-2-[7-chloro-3-[(4-methoxyphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59740076
[6-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]methyl]naphthalen-2-yl] acetate
CID 59739887

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[6-chloro-3-[[4-(2-hydroxyethyl)phenyl]methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (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) is (2R,3R,4S,5S,6R)-2-[6-chloro-3-[[4-(2-hydroxyethyl)phenyl]methyl]indol-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-(2-hydroxyethyl)phenyl]methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[6-chloro-3-[[4-(2-hydroxyethyl)phenyl]methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is OCCc1ccc(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3cc(Cl)ccc23)cc1.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[6-chloro-3-[[4-(2-hydroxyethyl)phenyl]methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is BIDLBBVIDAWUHJ-XNBWIAOKSA-N. The full InChI is InChI=1S/C23H26ClNO6/c24-16-5-6-17-15(9-14-3-1-13(2-4-14)7-8-26)11-25(18(17)10-16)23-22(30)21(29)20(28)19(12-27)31-23/h1-6,10-11,19-23,26-30H,7-9,12H2/t19-,20-,21+,22-,23-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[6-chloro-3-[[4-(2-hydroxyethyl)phenyl]methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[6-chloro-3-[[4-(2-hydroxyethyl)phenyl]methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 447.92 g/mol, XLogP of 1.39, 6 rotatable bonds, 5 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-(2-hydroxyethyl)phenyl]methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 59740141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).