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

C22H24ClNO6 — CID 71022668

IUPAC(2S,3R,4S,5S,6R)-2-[[6-chloro-3-[(4-methylphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1ccc(Cc2c[nH]c3cc(Cl)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c23)cc1
InChIInChI=1S/C22H24ClNO6/c1-11-2-4-12(5-3-11)6-13-9-24-15-7-14(23)8-16(18(13)15)29-22-21(28)20(27)19(26)17(10-25)30-22/h2-5,7-9,17,19-22,24-28H,6,10H2,1H3/t17-,19-,20+,21-,22-/m1/s1
InChIKeySLTGVFOJPVPCBA-MIUGBVLSSA-N
MW433.89 g/mol
LogP1.90
Rot. Bonds5

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

(2S,3R,4S,5S,6R)-2-[[6-chloro-3-[(4-methylphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71022668) has the molecular formula C22H24ClNO6 and a molecular weight of 433.89 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[[6-chloro-3-[(4-methylphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[[6-chloro-3-[(4-methylphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID71022668
Molecular FormulaC22H24ClNO6
Molecular Weight433.89 g/mol
Exact Mass433.13
IUPAC Name(2S,3R,4S,5S,6R)-2-[[6-chloro-3-[(4-methylphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1ccc(Cc2c[nH]c3cc(Cl)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c23)cc1
InChIInChI=1S/C22H24ClNO6/c1-11-2-4-12(5-3-11)6-13-9-24-15-7-14(23)8-16(18(13)15)29-22-21(28)20(27)19(26)17(10-25)30-22/h2-5,7-9,17,19-22,24-28H,6,10H2,1H3/t17-,19-,20+,21-,22-/m1/s1
InChIKeySLTGVFOJPVPCBA-MIUGBVLSSA-N
XLogP1.90
TPSA115.17 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.89
LogP ≤ 51.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4S,5S,6R)-2-[[6-chloro-3-[(4-methylphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[3-[(4-methylphenyl)methyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol
CID 11383983
(2S,3R,4S,5S,6R)-2-[[3-[(4-ethylphenyl)methyl]-6-fluoro-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11201278
(2S,3R,4S,5S,6R)-2-[[3-[(3-fluoro-4-methoxyphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11396365
(2R,3S,4S,5R,6R)-2-[(6-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 126969255
(2S,3R,4S,5R,6R)-2-[(6-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7567562
(2S,3R,4S,5S,6R)-2-[2-[(4-chlorophenyl)methyl]-3-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10222285
(2R,3S,4S,5R,6S)-2-(methoxymethyl)-6-[2-[(4-methylphenyl)methyl]phenoxy]oxane-3,4,5-triol
CID 58191924
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4,5-triol
CID 26917484
(2S,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10109940
(2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69014613
(2S,3R,4R,5R,6R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 15043175
(2S,4S,5R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46780889

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[[6-chloro-3-[(4-methylphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[[6-chloro-3-[(4-methylphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71022668) is (2S,3R,4S,5S,6R)-2-[[6-chloro-3-[(4-methylphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[[6-chloro-3-[(4-methylphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[[6-chloro-3-[(4-methylphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is Cc1ccc(Cc2c[nH]c3cc(Cl)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c23)cc1.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[[6-chloro-3-[(4-methylphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is SLTGVFOJPVPCBA-MIUGBVLSSA-N. The full InChI is InChI=1S/C22H24ClNO6/c1-11-2-4-12(5-3-11)6-13-9-24-15-7-14(23)8-16(18(13)15)29-22-21(28)20(27)19(26)17(10-25)30-22/h2-5,7-9,17,19-22,24-28H,6,10H2,1H3/t17-,19-,20+,21-,22-/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[[6-chloro-3-[(4-methylphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[[6-chloro-3-[(4-methylphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 433.89 g/mol, XLogP of 1.90, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[[6-chloro-3-[(4-methylphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71022668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).