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

C14H13Cl2NO7 — CID 90875234

IUPAC(2S,3S,4S,5R)-6-[(4,6-dichloro-1H-indol-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)[C@H]1OC(Oc2cc3c(Cl)cc(Cl)cc3[nH]2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H13Cl2NO7/c15-4-1-6(16)5-3-8(17-7(5)2-4)23-14-11(20)9(18)10(19)12(24-14)13(21)22/h1-3,9-12,14,17-20H,(H,21,22)/t9-,10-,11+,12-,14?/m0/s1
InChIKeyLQSCTGUQKCQPEK-ZAOAHOKWSA-N
MW378.16 g/mol
LogP0.75
Rot. Bonds3

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

(2S,3S,4S,5R)-6-[(4,6-dichloro-1H-indol-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 90875234) has the molecular formula C14H13Cl2NO7 and a molecular weight of 378.16 g/mol. Its IUPAC name is (2S,3S,4S,5R)-6-[(4,6-dichloro-1H-indol-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-6-[(4,6-dichloro-1H-indol-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID90875234
Molecular FormulaC14H13Cl2NO7
Molecular Weight378.16 g/mol
Exact Mass377.01
IUPAC Name(2S,3S,4S,5R)-6-[(4,6-dichloro-1H-indol-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)[C@H]1OC(Oc2cc3c(Cl)cc(Cl)cc3[nH]2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H13Cl2NO7/c15-4-1-6(16)5-3-8(17-7(5)2-4)23-14-11(20)9(18)10(19)12(24-14)13(21)22/h1-3,9-12,14,17-20H,(H,21,22)/t9-,10-,11+,12-,14?/m0/s1
InChIKeyLQSCTGUQKCQPEK-ZAOAHOKWSA-N
XLogP0.75
TPSA132.24 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.16
LogP ≤ 50.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

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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
(3S,6S)-6-[4-chloro-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 136624641
6-(3,5-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163173750
(3R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
CID 133124983
(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
CID 26470476
acetic acid;(3R,4S,5R,6R)-2-[(6-chloro-1H-indol-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66685146
(2S,3S,4S,5R,6S)-6-(3,5-dimethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162914982
(2S,3S,4S,5R)-6-(4-fluorophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 154699837
(2S,3S,4S,5R)-6-anthracen-9-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 90998603
3,4,5-trihydroxy-6-[(4-oxo-1H-quinolin-3-yl)oxy]oxane-2-carboxylic acid
CID 162906655
(3S,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 67960786
6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 4156542

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-6-[(4,6-dichloro-1H-indol-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-6-[(4,6-dichloro-1H-indol-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 90875234) is (2S,3S,4S,5R)-6-[(4,6-dichloro-1H-indol-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-6-[(4,6-dichloro-1H-indol-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-6-[(4,6-dichloro-1H-indol-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(O)[C@H]1OC(Oc2cc3c(Cl)cc(Cl)cc3[nH]2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5R)-6-[(4,6-dichloro-1H-indol-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is LQSCTGUQKCQPEK-ZAOAHOKWSA-N. The full InChI is InChI=1S/C14H13Cl2NO7/c15-4-1-6(16)5-3-8(17-7(5)2-4)23-14-11(20)9(18)10(19)12(24-14)13(21)22/h1-3,9-12,14,17-20H,(H,21,22)/t9-,10-,11+,12-,14?/m0/s1.
What are the key properties of (2S,3S,4S,5R)-6-[(4,6-dichloro-1H-indol-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R)-6-[(4,6-dichloro-1H-indol-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 378.16 g/mol, XLogP of 0.75, 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)-6-[(4,6-dichloro-1H-indol-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 90875234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).