(3R,4S,5R,6R)-2-(5-bromo-2-chloro-1-deuterioindol-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C14H15BrClNO6 — CID 91201997

IUPAC(3R,4S,5R,6R)-2-(5-bromo-2-chloro-1-deuterioindol-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES[2H]n1c(Cl)c(OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c2cc(Br)ccc21
InChIInChI=1S/C14H15BrClNO6/c15-5-1-2-7-6(3-5)12(13(16)17-7)23-14-11(21)10(20)9(19)8(4-18)22-14/h1-3,8-11,14,17-21H,4H2/t8-,9+,10+,11-,14?/m1/s1/i/hD
InChIKeyHZUFPSHCTUWFBZ-ZGTWUBQSSA-N
MW409.64 g/mol
LogP0.76
Rot. Bonds3

About (3R,4S,5R,6R)-2-(5-bromo-2-chloro-1-deuterioindol-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(3R,4S,5R,6R)-2-(5-bromo-2-chloro-1-deuterioindol-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 91201997) has the molecular formula C14H15BrClNO6 and a molecular weight of 409.64 g/mol. Its IUPAC name is (3R,4S,5R,6R)-2-(5-bromo-2-chloro-1-deuterioindol-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,4S,5R,6R)-2-(5-bromo-2-chloro-1-deuterioindol-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID91201997
Molecular FormulaC14H15BrClNO6
Molecular Weight409.64 g/mol
Exact Mass407.98
IUPAC Name(3R,4S,5R,6R)-2-(5-bromo-2-chloro-1-deuterioindol-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES[2H]n1c(Cl)c(OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c2cc(Br)ccc21
InChIInChI=1S/C14H15BrClNO6/c15-5-1-2-7-6(3-5)12(13(16)17-7)23-14-11(21)10(20)9(19)8(4-18)22-14/h1-3,8-11,14,17-21H,4H2/t8-,9+,10+,11-,14?/m1/s1/i/hD
InChIKeyHZUFPSHCTUWFBZ-ZGTWUBQSSA-N
XLogP0.76
TPSA115.17 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.64
LogP ≤ 50.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3S,4S,5R)-2-[(5-bromo-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 51066631
(2S,4S,5S)-2-[(6-bromo-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 154592078
(2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-(2,4,6-tribromophenoxy)oxane-3,4,5-triol
CID 162367328
(2R,3R,4R,5S,6S)-2-(6-bromonaphthalen-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7078524
(2S,3R,4R,5S,6S)-2-(6-bromonaphthalen-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 6572881
(2S,4S,5R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46780889
(2R,3R,4R,5S,6S)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 51403940
(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,3S,4S,5S,6R)-2-(4-amino-2,6-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22941387
2-[(5-bromo-6-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 4131401
(3R,4R,5R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-5-(hydroxymethyl)oxolane-3,4-diol
CID 68791478
(2S,3R,4S,5R,6R)-2-[(6-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7567562

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-2-(5-bromo-2-chloro-1-deuterioindol-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (3R,4S,5R,6R)-2-(5-bromo-2-chloro-1-deuterioindol-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 91201997) is (3R,4S,5R,6R)-2-(5-bromo-2-chloro-1-deuterioindol-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (3R,4S,5R,6R)-2-(5-bromo-2-chloro-1-deuterioindol-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (3R,4S,5R,6R)-2-(5-bromo-2-chloro-1-deuterioindol-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol is [2H]n1c(Cl)c(OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c2cc(Br)ccc21.
What is the InChIKey of (3R,4S,5R,6R)-2-(5-bromo-2-chloro-1-deuterioindol-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is HZUFPSHCTUWFBZ-ZGTWUBQSSA-N. The full InChI is InChI=1S/C14H15BrClNO6/c15-5-1-2-7-6(3-5)12(13(16)17-7)23-14-11(21)10(20)9(19)8(4-18)22-14/h1-3,8-11,14,17-21H,4H2/t8-,9+,10+,11-,14?/m1/s1/i/hD.
What are the key properties of (3R,4S,5R,6R)-2-(5-bromo-2-chloro-1-deuterioindol-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(3R,4S,5R,6R)-2-(5-bromo-2-chloro-1-deuterioindol-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 409.64 g/mol, XLogP of 0.76, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-2-(5-bromo-2-chloro-1-deuterioindol-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 91201997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).