ethyl 3-(2-ethoxy-2-oxoethyl)-1H-indole-2-carboxylate

C15H17NO4 — CID 11821846

IUPACethyl 3-(2-ethoxy-2-oxoethyl)-1H-indole-2-carboxylate
SMILESCCOC(=O)Cc1c(C(=O)OCC)[nH]c2ccccc12
InChIInChI=1S/C15H17NO4/c1-3-19-13(17)9-11-10-7-5-6-8-12(10)16-14(11)15(18)20-4-2/h5-8,16H,3-4,9H2,1-2H3
InChIKeyLMOQEQOVOXFENL-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.45
Rot. Bonds5

About ethyl 3-(2-ethoxy-2-oxoethyl)-1H-indole-2-carboxylate

ethyl 3-(2-ethoxy-2-oxoethyl)-1H-indole-2-carboxylate (PubChem CID 11821846) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is ethyl 3-(2-ethoxy-2-oxoethyl)-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-ethoxy-2-oxoethyl)-1H-indole-2-carboxylate
PubChem CID11821846
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Nameethyl 3-(2-ethoxy-2-oxoethyl)-1H-indole-2-carboxylate
SMILESCCOC(=O)Cc1c(C(=O)OCC)[nH]c2ccccc12
InChIInChI=1S/C15H17NO4/c1-3-19-13(17)9-11-10-7-5-6-8-12(10)16-14(11)15(18)20-4-2/h5-8,16H,3-4,9H2,1-2H3
InChIKeyLMOQEQOVOXFENL-UHFFFAOYSA-N
XLogP2.45
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.45
H-Bond Donors ≤ 51
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-(2-ethoxy-2-oxoethyl)-5-methoxy-1H-indole-2-carboxylate
CID 10590673
ethyl 2-(2-formyl-1H-indol-3-yl)acetate
CID 82390658
ethyl 2-[2-(thiophene-2-carbonyl)-1H-indol-3-yl]acetate
CID 138373891
ethyl 2-(3-ethyl-1H-indol-2-yl)acetate
CID 15424486
2-(2-ethoxycarbonyl-1H-indol-3-yl)ethylazanium chloride
CID 16641200
ethyl 3-(3-oxobutyl)-1H-indole-2-carboxylate
CID 11974884
ethyl 3-[2-(dimethylamino)ethyl]-1H-indole-2-carboxylate
CID 11747350
ethyl 2-(2-methyl-4-oxo-1H-quinolin-3-yl)acetate
CID 70807104
ethyl 3-(methoxymethyl)-4-oxo-1H-quinoline-2-carboxylate
CID 66789845
(2-ethoxycarbonyl-4-oxo-1H-quinolin-3-yl)methyl-dimethylazanium
CID 7576620
ethyl 3-[(cyclobutylamino)methyl]-1H-indole-2-carboxylate
CID 156746164
ethyl 2-[2-[(E)-2-(4-bromophenyl)ethenyl]-1H-indol-3-yl]acetate
CID 132577846

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-ethoxy-2-oxoethyl)-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-(2-ethoxy-2-oxoethyl)-1H-indole-2-carboxylate (CID 11821846) is ethyl 3-(2-ethoxy-2-oxoethyl)-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-(2-ethoxy-2-oxoethyl)-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-(2-ethoxy-2-oxoethyl)-1H-indole-2-carboxylate is CCOC(=O)Cc1c(C(=O)OCC)[nH]c2ccccc12.
What is the InChIKey of ethyl 3-(2-ethoxy-2-oxoethyl)-1H-indole-2-carboxylate?
The InChIKey is LMOQEQOVOXFENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-3-19-13(17)9-11-10-7-5-6-8-12(10)16-14(11)15(18)20-4-2/h5-8,16H,3-4,9H2,1-2H3.
What are the key properties of ethyl 3-(2-ethoxy-2-oxoethyl)-1H-indole-2-carboxylate?
ethyl 3-(2-ethoxy-2-oxoethyl)-1H-indole-2-carboxylate has a molecular weight of 275.30 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-ethoxy-2-oxoethyl)-1H-indole-2-carboxylate is sourced from PubChem (CID 11821846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).