2-(hydroxymethyl)-6-[[3-[2-[methyl(propyl)amino]ethyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol

C20H30N2O6 — CID 170690559

IUPAC2-(hydroxymethyl)-6-[[3-[2-[methyl(propyl)amino]ethyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol
SMILESCCCN(C)CCc1c[nH]c2cccc(OC3OC(CO)C(O)C(O)C3O)c12
InChIInChI=1S/C20H30N2O6/c1-3-8-22(2)9-7-12-10-21-13-5-4-6-14(16(12)13)27-20-19(26)18(25)17(24)15(11-23)28-20/h4-6,10,15,17-21,23-26H,3,7-9,11H2,1-2H3
InChIKeyJNIFWCGZMOKUCX-UHFFFAOYSA-N
MW394.47 g/mol
LogP0.23
Rot. Bonds8

About 2-(hydroxymethyl)-6-[[3-[2-[methyl(propyl)amino]ethyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol

2-(hydroxymethyl)-6-[[3-[2-[methyl(propyl)amino]ethyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol (PubChem CID 170690559) has the molecular formula C20H30N2O6 and a molecular weight of 394.47 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[[3-[2-[methyl(propyl)amino]ethyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-[[3-[2-[methyl(propyl)amino]ethyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol
PubChem CID170690559
Molecular FormulaC20H30N2O6
Molecular Weight394.47 g/mol
Exact Mass394.21
IUPAC Name2-(hydroxymethyl)-6-[[3-[2-[methyl(propyl)amino]ethyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol
SMILESCCCN(C)CCc1c[nH]c2cccc(OC3OC(CO)C(O)C(O)C3O)c12
InChIInChI=1S/C20H30N2O6/c1-3-8-22(2)9-7-12-10-21-13-5-4-6-14(16(12)13)27-20-19(26)18(25)17(24)15(11-23)28-20/h4-6,10,15,17-21,23-26H,3,7-9,11H2,1-2H3
InChIKeyJNIFWCGZMOKUCX-UHFFFAOYSA-N
XLogP0.23
TPSA118.41 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 50.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-(hydroxymethyl)-6-[[3-[2-[methyl(propyl)amino]ethyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[3-[(4-methylphenyl)methyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol
CID 11383983
(2R,3S,4R,6S)-6-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-2-(hydroxymethyl)oxane-3,4-diol
CID 170387160
2-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol
CID 178014980
(2S,3R,4S,5S,6R)-2-[[3-[(3-fluoro-4-methoxyphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11396365
2-[[3-[2-(dipropylamino)ethyl]-1H-indol-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 169222544
2-[[3-[2-[ethyl(propyl)amino]ethyl]-1H-indol-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 169222368
(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
[(2R,3S,4S,5R,6S)-6-[[3-[(4-ethylphenyl)methyl]-1H-indol-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate
CID 11476955
2-[[3-[2-[cyclopropyl(methyl)amino]ethyl]-1H-indol-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 169222271
(2S,3R,4S,5S,6R)-2-[[3-[(4-ethylphenyl)methyl]-6-fluoro-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11201278
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 70179974
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 742489

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-[[3-[2-[methyl(propyl)amino]ethyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol?
The IUPAC name of 2-(hydroxymethyl)-6-[[3-[2-[methyl(propyl)amino]ethyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol (CID 170690559) is 2-(hydroxymethyl)-6-[[3-[2-[methyl(propyl)amino]ethyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol.
What is the SMILES notation for 2-(hydroxymethyl)-6-[[3-[2-[methyl(propyl)amino]ethyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol?
The canonical SMILES for 2-(hydroxymethyl)-6-[[3-[2-[methyl(propyl)amino]ethyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol is CCCN(C)CCc1c[nH]c2cccc(OC3OC(CO)C(O)C(O)C3O)c12.
What is the InChIKey of 2-(hydroxymethyl)-6-[[3-[2-[methyl(propyl)amino]ethyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol?
The InChIKey is JNIFWCGZMOKUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O6/c1-3-8-22(2)9-7-12-10-21-13-5-4-6-14(16(12)13)27-20-19(26)18(25)17(24)15(11-23)28-20/h4-6,10,15,17-21,23-26H,3,7-9,11H2,1-2H3.
What are the key properties of 2-(hydroxymethyl)-6-[[3-[2-[methyl(propyl)amino]ethyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol?
2-(hydroxymethyl)-6-[[3-[2-[methyl(propyl)amino]ethyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol has a molecular weight of 394.47 g/mol, XLogP of 0.23, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-[[3-[2-[methyl(propyl)amino]ethyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 170690559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).