(2R,3R,4S,5R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]indol-1-yl]oxane-3,4,5-triol

C21H22ClNO5 — CID 50992818

IUPAC(2R,3R,4S,5R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]indol-1-yl]oxane-3,4,5-triol
SMILESCOc1ccc(Cc2cn([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c3cccc(Cl)c23)cc1
InChIInChI=1S/C21H22ClNO5/c1-27-14-7-5-12(6-8-14)9-13-10-23(16-4-2-3-15(22)18(13)16)21-20(26)19(25)17(24)11-28-21/h2-8,10,17,19-21,24-26H,9,11H2,1H3/t17-,19+,20-,21-/m1/s1
InChIKeyYNUBIFSGGSVUQL-GFOJFJKKSA-N
MW403.86 g/mol
LogP2.51
Rot. Bonds4

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

(2R,3R,4S,5R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]indol-1-yl]oxane-3,4,5-triol (PubChem CID 50992818) has the molecular formula C21H22ClNO5 and a molecular weight of 403.86 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]indol-1-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]indol-1-yl]oxane-3,4,5-triol
PubChem CID50992818
Molecular FormulaC21H22ClNO5
Molecular Weight403.86 g/mol
Exact Mass403.12
IUPAC Name(2R,3R,4S,5R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]indol-1-yl]oxane-3,4,5-triol
SMILESCOc1ccc(Cc2cn([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c3cccc(Cl)c23)cc1
InChIInChI=1S/C21H22ClNO5/c1-27-14-7-5-12(6-8-14)9-13-10-23(16-4-2-3-15(22)18(13)16)21-20(26)19(25)17(24)11-28-21/h2-8,10,17,19-21,24-26H,9,11H2,1H3/t17-,19+,20-,21-/m1/s1
InChIKeyYNUBIFSGGSVUQL-GFOJFJKKSA-N
XLogP2.51
TPSA84.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.86
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]indol-1-yl]oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]indol-1-yl]oxane-3,4,5-triol (CID 50992818) is (2R,3R,4S,5R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]indol-1-yl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]indol-1-yl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]indol-1-yl]oxane-3,4,5-triol is COc1ccc(Cc2cn([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c3cccc(Cl)c23)cc1.
What is the InChIKey of (2R,3R,4S,5R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]indol-1-yl]oxane-3,4,5-triol?
The InChIKey is YNUBIFSGGSVUQL-GFOJFJKKSA-N. The full InChI is InChI=1S/C21H22ClNO5/c1-27-14-7-5-12(6-8-14)9-13-10-23(16-4-2-3-15(22)18(13)16)21-20(26)19(25)17(24)11-28-21/h2-8,10,17,19-21,24-26H,9,11H2,1H3/t17-,19+,20-,21-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]indol-1-yl]oxane-3,4,5-triol?
(2R,3R,4S,5R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]indol-1-yl]oxane-3,4,5-triol has a molecular weight of 403.86 g/mol, XLogP of 2.51, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]indol-1-yl]oxane-3,4,5-triol is sourced from PubChem (CID 50992818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).