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

C22H23Cl2NO6 — CID 59740362

IUPAC(2R,3R,4S,5S,6R)-2-[4,7-dichloro-3-[(4-methoxyphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1ccc(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(Cl)ccc(Cl)c23)cc1
InChIInChI=1S/C22H23Cl2NO6/c1-30-13-4-2-11(3-5-13)8-12-9-25(18-15(24)7-6-14(23)17(12)18)22-21(29)20(28)19(27)16(10-26)31-22/h2-7,9,16,19-22,26-29H,8,10H2,1H3/t16-,19-,20+,21-,22-/m1/s1
InChIKeyGYVXPLILXCXXFK-RECXWPGBSA-N
MW468.33 g/mol
LogP2.52
Rot. Bonds5

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

(2R,3R,4S,5S,6R)-2-[4,7-dichloro-3-[(4-methoxyphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 59740362) has the molecular formula C22H23Cl2NO6 and a molecular weight of 468.33 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[4,7-dichloro-3-[(4-methoxyphenyl)methyl]indol-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)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID59740362
Molecular FormulaC22H23Cl2NO6
Molecular Weight468.33 g/mol
Exact Mass467.09
IUPAC Name(2R,3R,4S,5S,6R)-2-[4,7-dichloro-3-[(4-methoxyphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1ccc(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(Cl)ccc(Cl)c23)cc1
InChIInChI=1S/C22H23Cl2NO6/c1-30-13-4-2-11(3-5-13)8-12-9-25(18-15(24)7-6-14(23)17(12)18)22-21(29)20(28)19(27)16(10-26)31-22/h2-7,9,16,19-22,26-29H,8,10H2,1H3/t16-,19-,20+,21-,22-/m1/s1
InChIKeyGYVXPLILXCXXFK-RECXWPGBSA-N
XLogP2.52
TPSA104.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.33
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2R,3R,4S,5S,6R)-2-[4,7-dichloro-3-[(4-methoxyphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3R,4S,5S,6R)-2-[7-chloro-3-[(4-methoxyphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59740076
(2R,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethylphenyl)methyl]-7-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59740359
(2R,3R,4S,5S,6R)-2-[4,7-dichloro-3-(4-methoxyphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59740012
(2R,3R,4S,5S,6R)-2-[7-chloro-4-fluoro-3-(2-fluoro-4-methoxyphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59739981
(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-[4-chloro-3-(4-methoxyphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59739811
(2R,3R,4S,5R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]indol-1-yl]oxane-3,4,5-triol
CID 50992818
(3R,4S,5S,6R)-2-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59595018
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-methyl-3-[(4-propan-2-yloxyphenyl)methyl]indol-1-yl]oxane-3,4,5-triol
CID 59739948
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[7-methyl-3-[(4-propan-2-yloxyphenyl)methyl]indol-1-yl]oxane-3,4,5-triol
CID 59739952
(2R,3R,4S,5S)-2-[5-chloro-4-[(4-methoxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 149372509
(2R,3R,4S,5S,6R)-2-[7-chloro-3-(4-ethylphenyl)sulfanyl-4-fluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59740377

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[4,7-dichloro-3-[(4-methoxyphenyl)methyl]indol-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)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 59740362) is (2R,3R,4S,5S,6R)-2-[4,7-dichloro-3-[(4-methoxyphenyl)methyl]indol-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)methyl]indol-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)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is COc1ccc(Cc2cn([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)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is GYVXPLILXCXXFK-RECXWPGBSA-N. The full InChI is InChI=1S/C22H23Cl2NO6/c1-30-13-4-2-11(3-5-13)8-12-9-25(18-15(24)7-6-14(23)17(12)18)22-21(29)20(28)19(27)16(10-26)31-22/h2-7,9,16,19-22,26-29H,8,10H2,1H3/t16-,19-,20+,21-,22-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[4,7-dichloro-3-[(4-methoxyphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[4,7-dichloro-3-[(4-methoxyphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 468.33 g/mol, XLogP of 2.52, 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-[4,7-dichloro-3-[(4-methoxyphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 59740362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).