(2S,3S,4S,5R,6R)-6-[(5-bromo-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C14H14BrNO7 — CID 95566279

IUPAC(2S,3S,4S,5R,6R)-6-[(5-bromo-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)[C@H]1O[C@H](Oc2c[nH]c3ccc(Br)cc23)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H14BrNO7/c15-5-1-2-7-6(3-5)8(4-16-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-4,9-12,14,16-19H,(H,20,21)/t9-,10-,11+,12-,14-/m0/s1
InChIKeyLFADEVMFJZDHBQ-HNRZYHPDSA-N
MW388.17 g/mol
LogP0.20
Rot. Bonds3

About (2S,3S,4S,5R,6R)-6-[(5-bromo-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-6-[(5-bromo-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 95566279) has the molecular formula C14H14BrNO7 and a molecular weight of 388.17 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[(5-bromo-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-6-[(5-bromo-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID95566279
Molecular FormulaC14H14BrNO7
Molecular Weight388.17 g/mol
Exact Mass387.00
IUPAC Name(2S,3S,4S,5R,6R)-6-[(5-bromo-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)[C@H]1O[C@H](Oc2c[nH]c3ccc(Br)cc23)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H14BrNO7/c15-5-1-2-7-6(3-5)8(4-16-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-4,9-12,14,16-19H,(H,20,21)/t9-,10-,11+,12-,14-/m0/s1
InChIKeyLFADEVMFJZDHBQ-HNRZYHPDSA-N
XLogP0.20
TPSA132.24 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.17
LogP ≤ 50.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S,3S,4S,5R,6R)-6-[(5-bromo-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S,4S,5R,6S)-6-[(5-bromo-6-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 2733775
(2S,3S,4S,5R)-2-[(5-bromo-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 51066631
(3S,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 67960786
3,4,5-trihydroxy-6-[(4-oxo-1H-quinolin-3-yl)oxy]oxane-2-carboxylic acid
CID 162906655
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[3-(2-hydroxyethyl)-1H-indol-5-yl]oxy]oxane-2-carboxylic acid
CID 134819974
(3R,6S)-3,4,5-trihydroxy-6-[[3-(2-hydroxyethyl)-1H-indol-5-yl]oxy]oxane-2-carboxylic acid
CID 139024245
(2S,4S,5S)-2-[(6-bromo-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 154592078
3,4,5-trihydroxy-6-(2-iodophenoxy)oxane-2-carboxylic acid
CID 162942033
(2S,3R,4S,5S,6R)-2-[(5-fluoro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 100960338
(2S,3S,4S,5R,6R)-6-(2-aminophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 18650744
(5-bromo-1H-indol-3-yl) prop-2-enoate
CID 102248258
6-(2-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 15768273

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-6-[(5-bromo-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6R)-6-[(5-bromo-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 95566279) is (2S,3S,4S,5R,6R)-6-[(5-bromo-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[(5-bromo-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6R)-6-[(5-bromo-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(O)[C@H]1O[C@H](Oc2c[nH]c3ccc(Br)cc23)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6R)-6-[(5-bromo-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is LFADEVMFJZDHBQ-HNRZYHPDSA-N. The full InChI is InChI=1S/C14H14BrNO7/c15-5-1-2-7-6(3-5)8(4-16-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-4,9-12,14,16-19H,(H,20,21)/t9-,10-,11+,12-,14-/m0/s1.
What are the key properties of (2S,3S,4S,5R,6R)-6-[(5-bromo-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6R)-6-[(5-bromo-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 388.17 g/mol, XLogP of 0.20, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-6-[(5-bromo-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 95566279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).