1-indol-1-ylpropane-1,1-diol

C11H13NO2 — CID 71775328

IUPAC1-indol-1-ylpropane-1,1-diol
SMILESCCC(O)(O)n1ccc2ccccc21
InChIInChI=1S/C11H13NO2/c1-2-11(13,14)12-8-7-9-5-3-4-6-10(9)12/h3-8,13-14H,2H2,1H3
InChIKeyXDIDYDKLTUPMDG-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.65
Rot. Bonds2

About 1-indol-1-ylpropane-1,1-diol

1-indol-1-ylpropane-1,1-diol (PubChem CID 71775328) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 1-indol-1-ylpropane-1,1-diol.

Molecular Properties

Compound Name1-indol-1-ylpropane-1,1-diol
PubChem CID71775328
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name1-indol-1-ylpropane-1,1-diol
SMILESCCC(O)(O)n1ccc2ccccc21
InChIInChI=1S/C11H13NO2/c1-2-11(13,14)12-8-7-9-5-3-4-6-10(9)12/h3-8,13-14H,2H2,1H3
InChIKeyXDIDYDKLTUPMDG-UHFFFAOYSA-N
XLogP1.65
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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2-hydroxy-2-indol-1-ylpropanoic acid
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3-indol-1-yl-3-methylbutanimidamide
CID 90272000
1-ethylindole;propane
CID 91144409
1-(2-methylbut-3-yn-2-yl)indole
CID 14613219
1-(2-indol-1-ylphenyl)-2-methylpropan-2-ol
CID 70602665
bromoethane;1-methylindole
CID 90687414
1-[(2S)-butan-2-yl]indole
CID 124507288
ethane;1-methylindole
CID 91600075
(1S)-1-(3-fluorophenyl)-1-indol-1-yl-3-(methylamino)propan-1-ol
CID 143120340
acetonitrile;1-ethylindole
CID 91050746

Frequently Asked Questions

What is the IUPAC name of 1-indol-1-ylpropane-1,1-diol?
The IUPAC name of 1-indol-1-ylpropane-1,1-diol (CID 71775328) is 1-indol-1-ylpropane-1,1-diol.
What is the SMILES notation for 1-indol-1-ylpropane-1,1-diol?
The canonical SMILES for 1-indol-1-ylpropane-1,1-diol is CCC(O)(O)n1ccc2ccccc21.
What is the InChIKey of 1-indol-1-ylpropane-1,1-diol?
The InChIKey is XDIDYDKLTUPMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-2-11(13,14)12-8-7-9-5-3-4-6-10(9)12/h3-8,13-14H,2H2,1H3.
What are the key properties of 1-indol-1-ylpropane-1,1-diol?
1-indol-1-ylpropane-1,1-diol has a molecular weight of 191.23 g/mol, XLogP of 1.65, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-indol-1-ylpropane-1,1-diol is sourced from PubChem (CID 71775328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).