(2S,5S)-2-[(7-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C14H16ClNO6 — CID 154018566

IUPAC(2S,5S)-2-[(7-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1O[C@@H](Oc2c[nH]c3c(Cl)cccc23)C(O)C(O)[C@@H]1O
InChIInChI=1S/C14H16ClNO6/c15-7-3-1-2-6-8(4-16-10(6)7)21-14-13(20)12(19)11(18)9(5-17)22-14/h1-4,9,11-14,16-20H,5H2/t9?,11-,12?,13?,14-/m1/s1
InChIKeyJLFYYBBHKVQTDZ-KVVZAVCNSA-N
MW329.74 g/mol
LogP-0.00
Rot. Bonds3

About (2S,5S)-2-[(7-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,5S)-2-[(7-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 154018566) has the molecular formula C14H16ClNO6 and a molecular weight of 329.74 g/mol. Its IUPAC name is (2S,5S)-2-[(7-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,5S)-2-[(7-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID154018566
Molecular FormulaC14H16ClNO6
Molecular Weight329.74 g/mol
Exact Mass329.07
IUPAC Name(2S,5S)-2-[(7-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1O[C@@H](Oc2c[nH]c3c(Cl)cccc23)C(O)C(O)[C@@H]1O
InChIInChI=1S/C14H16ClNO6/c15-7-3-1-2-6-8(4-16-10(6)7)21-14-13(20)12(19)11(18)9(5-17)22-14/h1-4,9,11-14,16-20H,5H2/t9?,11-,12?,13?,14-/m1/s1
InChIKeyJLFYYBBHKVQTDZ-KVVZAVCNSA-N
XLogP-0.00
TPSA115.17 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.74
LogP ≤ 5-0.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S,5S)-2-[(7-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3S,4R,5S,6S)-2-(2-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7164150
(2R,3S,4S,5R,6R)-2-[(6-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 126969255
(2S,3R,4S,5R,6R)-2-[(6-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7567562
(2S,4S,5S)-2-[(7-bromo-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;5-bromo-3-methyl-1H-indole;6-bromo-3-methyl-1H-indole;7-bromo-3-methyl-1H-indole;5-chloro-3-methyl-1H-indole;6-chloro-3-methyl-1H-indole;7-chloro-3-methyl-1H-indole;3-methyl-1H-indole
CID 157078679
2-[(5-bromo-6-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 4131401
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
2-(hydroxymethyl)-6-naphthalen-1-yloxyoxane-3,4,5-triol
CID 161416255
(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,4S,5R)-2-[(5-bromo-6-chloro-1H-indol-3-yl)oxy]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10156539
(2S,3R,4S,5S,6R)-2-[(5-fluoro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 100960338
(2S,3R,4R,5R,6S)-2-[(6-fluoro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 26470888

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-[(7-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,5S)-2-[(7-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 154018566) is (2S,5S)-2-[(7-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,5S)-2-[(7-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,5S)-2-[(7-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OCC1O[C@@H](Oc2c[nH]c3c(Cl)cccc23)C(O)C(O)[C@@H]1O.
What is the InChIKey of (2S,5S)-2-[(7-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is JLFYYBBHKVQTDZ-KVVZAVCNSA-N. The full InChI is InChI=1S/C14H16ClNO6/c15-7-3-1-2-6-8(4-16-10(6)7)21-14-13(20)12(19)11(18)9(5-17)22-14/h1-4,9,11-14,16-20H,5H2/t9?,11-,12?,13?,14-/m1/s1.
What are the key properties of (2S,5S)-2-[(7-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,5S)-2-[(7-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 329.74 g/mol, XLogP of -0.00, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-[(7-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 154018566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).