ethyl 1-formylindole-5-carboxylate

C12H11NO3 — CID 139975474

IUPACethyl 1-formylindole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(ccn2C=O)c1
InChIInChI=1S/C12H11NO3/c1-2-16-12(15)10-3-4-11-9(7-10)5-6-13(11)8-14/h3-8H,2H2,1H3
InChIKeyQSAIUJXFMYXTNO-UHFFFAOYSA-N
MW217.22 g/mol
LogP1.86
Rot. Bonds3

About ethyl 1-formylindole-5-carboxylate

ethyl 1-formylindole-5-carboxylate (PubChem CID 139975474) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is ethyl 1-formylindole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-formylindole-5-carboxylate
PubChem CID139975474
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Nameethyl 1-formylindole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(ccn2C=O)c1
InChIInChI=1S/C12H11NO3/c1-2-16-12(15)10-3-4-11-9(7-10)5-6-13(11)8-14/h3-8H,2H2,1H3
InChIKeyQSAIUJXFMYXTNO-UHFFFAOYSA-N
XLogP1.86
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-formyl-3-methylpyrrole-2-carboxylate
CID 141045706
diethyl 4-oxoquinoline-1,6-dicarboxylate
CID 132565800
ethyl 6-aminonaphthalene-2-carboxylate
CID 58111738
ethyl 6-ethoxy-5-(2-ethoxy-6-ethoxycarbonylnaphthalen-1-yl)naphthalene-2-carboxylate
CID 166059456
diethyl 1-[[1-(aminomethyl)cyclobutyl]methyl]indole-2,6-dicarboxylate
CID 67235939
1-[3-(4-ethoxycarbonylphenyl)-2-methylidenebut-3-enyl]indole-5-carboxylic acid
CID 123395211
ethyl 6,7-dichloronaphthalene-2-carboxylate
CID 10588016
ethyl 6-iodonaphthalene-2-carboxylate
CID 58151998
ethyl 1-formylpyrrole-2-carboxylate
CID 69374156
2-(5-ethoxycarbonylindazol-1-yl)acetic acid
CID 18388152
methyl 1-[(2-ethoxycarbonylphenyl)methyl]indole-5-carboxylate
CID 142044532
diethyl benzene-1,3-dicarboxylate
CID 12491

Frequently Asked Questions

What is the IUPAC name of ethyl 1-formylindole-5-carboxylate?
The IUPAC name of ethyl 1-formylindole-5-carboxylate (CID 139975474) is ethyl 1-formylindole-5-carboxylate.
What is the SMILES notation for ethyl 1-formylindole-5-carboxylate?
The canonical SMILES for ethyl 1-formylindole-5-carboxylate is CCOC(=O)c1ccc2c(ccn2C=O)c1.
What is the InChIKey of ethyl 1-formylindole-5-carboxylate?
The InChIKey is QSAIUJXFMYXTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-2-16-12(15)10-3-4-11-9(7-10)5-6-13(11)8-14/h3-8H,2H2,1H3.
What are the key properties of ethyl 1-formylindole-5-carboxylate?
ethyl 1-formylindole-5-carboxylate has a molecular weight of 217.22 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-formylindole-5-carboxylate is sourced from PubChem (CID 139975474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).