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

C16H21NO7 — CID 53481648

IUPAC(2R,3R,4S,5S,6R)-2-[[3-(2-hydroxyethyl)-1H-indol-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCCc1c[nH]c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc12
InChIInChI=1S/C16H21NO7/c18-4-3-8-6-17-11-2-1-9(5-10(8)11)23-16-15(22)14(21)13(20)12(7-19)24-16/h1-2,5-6,12-22H,3-4,7H2/t12-,13-,14+,15-,16+/m1/s1
InChIKeyMYNVMBICAGQOMG-LJIZCISZSA-N
MW339.34 g/mol
LogP-1.12
Rot. Bonds5

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

(2R,3R,4S,5S,6R)-2-[[3-(2-hydroxyethyl)-1H-indol-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 53481648) has the molecular formula C16H21NO7 and a molecular weight of 339.34 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[[3-(2-hydroxyethyl)-1H-indol-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[[3-(2-hydroxyethyl)-1H-indol-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID53481648
Molecular FormulaC16H21NO7
Molecular Weight339.34 g/mol
Exact Mass339.13
IUPAC Name(2R,3R,4S,5S,6R)-2-[[3-(2-hydroxyethyl)-1H-indol-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCCc1c[nH]c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc12
InChIInChI=1S/C16H21NO7/c18-4-3-8-6-17-11-2-1-9(5-10(8)11)23-16-15(22)14(21)13(20)12(7-19)24-16/h1-2,5-6,12-22H,3-4,7H2/t12-,13-,14+,15-,16+/m1/s1
InChIKeyMYNVMBICAGQOMG-LJIZCISZSA-N
XLogP-1.12
TPSA135.40 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.34
LogP ≤ 5-1.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

5-Methoxy 3-(1,2,3,6-tetrahydro-4-pyridinyl)1H indole
CID 108029
5-Methoxytryptophol
CID 12835
Indoxyl-beta-D-glucoside
CID 441564
5-(Benzyloxy)tryptamine
CID 89576
5-Benzyloxyindole
CID 14624
N,N-Dimethyl-5-(phenylmethoxy)-1H-indole-3-methanamine
CID 73814
5-(Nonyloxy)tryptamine
CID 1797
5-Benzyloxy-3-(2-hydroxyethyl)indole
CID 744849
2-(Hydroxymethyl)-6-(1H-Indol-3-Yloxy)Oxane-3,4,5-Triol
CID 258533
5-Propoxytryptamine
CID 10751317
5-Heat
CID 10849065
5-methoxy-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole succinate
CID 108028

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[[3-(2-hydroxyethyl)-1H-indol-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[[3-(2-hydroxyethyl)-1H-indol-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 53481648) is (2R,3R,4S,5S,6R)-2-[[3-(2-hydroxyethyl)-1H-indol-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[[3-(2-hydroxyethyl)-1H-indol-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[[3-(2-hydroxyethyl)-1H-indol-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OCCc1c[nH]c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc12.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[[3-(2-hydroxyethyl)-1H-indol-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is MYNVMBICAGQOMG-LJIZCISZSA-N. The full InChI is InChI=1S/C16H21NO7/c18-4-3-8-6-17-11-2-1-9(5-10(8)11)23-16-15(22)14(21)13(20)12(7-19)24-16/h1-2,5-6,12-22H,3-4,7H2/t12-,13-,14+,15-,16+/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[[3-(2-hydroxyethyl)-1H-indol-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[[3-(2-hydroxyethyl)-1H-indol-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 339.34 g/mol, XLogP of -1.12, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[[3-(2-hydroxyethyl)-1H-indol-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 53481648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).