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

C20H28N2O6 — CID 169222271

IUPAC2-[[3-[2-[cyclopropyl(methyl)amino]ethyl]-1H-indol-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCN(CCc1c[nH]c2ccc(OC3OC(CO)C(O)C(O)C3O)cc12)C1CC1
InChIInChI=1S/C20H28N2O6/c1-22(12-2-3-12)7-6-11-9-21-15-5-4-13(8-14(11)15)27-20-19(26)18(25)17(24)16(10-23)28-20/h4-5,8-9,12,16-21,23-26H,2-3,6-7,10H2,1H3
InChIKeyLMBUJIUUDHVAKP-UHFFFAOYSA-N
MW392.45 g/mol
LogP-0.02
Rot. Bonds7

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

2-[[3-[2-[cyclopropyl(methyl)amino]ethyl]-1H-indol-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 169222271) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is 2-[[3-[2-[cyclopropyl(methyl)amino]ethyl]-1H-indol-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[[3-[2-[cyclopropyl(methyl)amino]ethyl]-1H-indol-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID169222271
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Name2-[[3-[2-[cyclopropyl(methyl)amino]ethyl]-1H-indol-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCN(CCc1c[nH]c2ccc(OC3OC(CO)C(O)C(O)C3O)cc12)C1CC1
InChIInChI=1S/C20H28N2O6/c1-22(12-2-3-12)7-6-11-9-21-15-5-4-13(8-14(11)15)27-20-19(26)18(25)17(24)16(10-23)28-20/h4-5,8-9,12,16-21,23-26H,2-3,6-7,10H2,1H3
InChIKeyLMBUJIUUDHVAKP-UHFFFAOYSA-N
XLogP-0.02
TPSA118.41 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 5-0.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

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Related Compounds

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
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-N-methylcyclopropanamine
CID 67231451
(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
15-hydroxy-N-[2-[5-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-indol-3-yl]ethyl]hexadecanamide
CID 68799117
16-hydroxy-N-[2-[5-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-[[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-indol-3-yl]ethyl]heptadecanamide
CID 10417719
(2R,3R,4R)-2-(hydroxymethyl)-5-(1H-indol-5-yloxy)oxolane-3,4-diol
CID 54355225
(2S,3S,4S,5R)-2-[(5-bromo-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 51066631
(14R)-14-hydroxy-N-[2-[5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-indol-3-yl]ethyl]hexadecanamide
CID 162918284
14-hydroxy-N-[2-[5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-indol-3-yl]ethyl]hexadecanamide
CID 68801061
(Z)-15-hydroxy-N-[2-[5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-indol-3-yl]ethyl]hexadec-9-enamide
CID 68795794

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-[cyclopropyl(methyl)amino]ethyl]-1H-indol-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[[3-[2-[cyclopropyl(methyl)amino]ethyl]-1H-indol-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 169222271) is 2-[[3-[2-[cyclopropyl(methyl)amino]ethyl]-1H-indol-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[[3-[2-[cyclopropyl(methyl)amino]ethyl]-1H-indol-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[[3-[2-[cyclopropyl(methyl)amino]ethyl]-1H-indol-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CN(CCc1c[nH]c2ccc(OC3OC(CO)C(O)C(O)C3O)cc12)C1CC1.
What is the InChIKey of 2-[[3-[2-[cyclopropyl(methyl)amino]ethyl]-1H-indol-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is LMBUJIUUDHVAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O6/c1-22(12-2-3-12)7-6-11-9-21-15-5-4-13(8-14(11)15)27-20-19(26)18(25)17(24)16(10-23)28-20/h4-5,8-9,12,16-21,23-26H,2-3,6-7,10H2,1H3.
What are the key properties of 2-[[3-[2-[cyclopropyl(methyl)amino]ethyl]-1H-indol-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[[3-[2-[cyclopropyl(methyl)amino]ethyl]-1H-indol-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 392.45 g/mol, XLogP of -0.02, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-[cyclopropyl(methyl)amino]ethyl]-1H-indol-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 169222271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).