ethyl 3-(1,2-dihydroxyethyl)-1H-indole-2-carboxylate

C13H15NO4 — CID 100944788

IUPACethyl 3-(1,2-dihydroxyethyl)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccccc2c1C(O)CO
InChIInChI=1S/C13H15NO4/c1-2-18-13(17)12-11(10(16)7-15)8-5-3-4-6-9(8)14-12/h3-6,10,14-16H,2,7H2,1H3
InChIKeyMDAMIMOXTBKHAV-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.37
Rot. Bonds4

About ethyl 3-(1,2-dihydroxyethyl)-1H-indole-2-carboxylate

ethyl 3-(1,2-dihydroxyethyl)-1H-indole-2-carboxylate (PubChem CID 100944788) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is ethyl 3-(1,2-dihydroxyethyl)-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(1,2-dihydroxyethyl)-1H-indole-2-carboxylate
PubChem CID100944788
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Nameethyl 3-(1,2-dihydroxyethyl)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccccc2c1C(O)CO
InChIInChI=1S/C13H15NO4/c1-2-18-13(17)12-11(10(16)7-15)8-5-3-4-6-9(8)14-12/h3-6,10,14-16H,2,7H2,1H3
InChIKeyMDAMIMOXTBKHAV-UHFFFAOYSA-N
XLogP1.37
TPSA82.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[hydroxy-(1-methylpyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxylate
CID 5056565
ethyl 3-propan-2-yloxy-1H-indole-2-carboxylate
CID 67372347
ethyl 3-(2-ethoxy-2-oxoethyl)-1H-indole-2-carboxylate
CID 11821846
ethyl 3-[2-(dimethylamino)ethyl]-1H-indole-2-carboxylate
CID 11747350
ethyl 2-acetyl-1H-indole-3-carboxylate
CID 71162213
2-(2-ethoxycarbonyl-1H-indol-3-yl)ethylazanium chloride
CID 16641200
ethyl 3-(3-ethoxy-3-oxoprop-1-en-2-yl)-1H-indole-2-carboxylate
CID 13166911
ethyl 3-(3-oxobutyl)-1H-indole-2-carboxylate
CID 11974884
ethyl 2-oxo-4-propan-2-yl-1H-quinoline-3-carboxylate
CID 15722478
ethyl 3-(1-ethoxyethylideneamino)-1H-indole-2-carboxylate
CID 11065638
ethyl 3-(2,2-dicyanoethenyl)-1H-indole-2-carboxylate
CID 10587751
ethyl 3-(4-methoxyphenoxy)-1H-indole-2-carboxylate
CID 86224566

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,2-dihydroxyethyl)-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-(1,2-dihydroxyethyl)-1H-indole-2-carboxylate (CID 100944788) is ethyl 3-(1,2-dihydroxyethyl)-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-(1,2-dihydroxyethyl)-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-(1,2-dihydroxyethyl)-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccccc2c1C(O)CO.
What is the InChIKey of ethyl 3-(1,2-dihydroxyethyl)-1H-indole-2-carboxylate?
The InChIKey is MDAMIMOXTBKHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-2-18-13(17)12-11(10(16)7-15)8-5-3-4-6-9(8)14-12/h3-6,10,14-16H,2,7H2,1H3.
What are the key properties of ethyl 3-(1,2-dihydroxyethyl)-1H-indole-2-carboxylate?
ethyl 3-(1,2-dihydroxyethyl)-1H-indole-2-carboxylate has a molecular weight of 249.27 g/mol, XLogP of 1.37, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,2-dihydroxyethyl)-1H-indole-2-carboxylate is sourced from PubChem (CID 100944788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).