ethyl 1-benzyl-3-formylindole-2-carboxylate

C19H17NO3 — CID 5236936

IUPACethyl 1-benzyl-3-formylindole-2-carboxylate
SMILESCCOC(=O)c1c(C=O)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C19H17NO3/c1-2-23-19(22)18-16(13-21)15-10-6-7-11-17(15)20(18)12-14-8-4-3-5-9-14/h3-11,13H,2,12H2,1H3
InChIKeyKTFYUNJUAAVFHQ-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.68
Rot. Bonds5

About ethyl 1-benzyl-3-formylindole-2-carboxylate

ethyl 1-benzyl-3-formylindole-2-carboxylate (PubChem CID 5236936) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is ethyl 1-benzyl-3-formylindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-3-formylindole-2-carboxylate
PubChem CID5236936
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Nameethyl 1-benzyl-3-formylindole-2-carboxylate
SMILESCCOC(=O)c1c(C=O)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C19H17NO3/c1-2-23-19(22)18-16(13-21)15-10-6-7-11-17(15)20(18)12-14-8-4-3-5-9-14/h3-11,13H,2,12H2,1H3
InChIKeyKTFYUNJUAAVFHQ-UHFFFAOYSA-N
XLogP3.68
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-3-formylindole-2-carboxylate?
The IUPAC name of ethyl 1-benzyl-3-formylindole-2-carboxylate (CID 5236936) is ethyl 1-benzyl-3-formylindole-2-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-3-formylindole-2-carboxylate?
The canonical SMILES for ethyl 1-benzyl-3-formylindole-2-carboxylate is CCOC(=O)c1c(C=O)c2ccccc2n1Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-3-formylindole-2-carboxylate?
The InChIKey is KTFYUNJUAAVFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3/c1-2-23-19(22)18-16(13-21)15-10-6-7-11-17(15)20(18)12-14-8-4-3-5-9-14/h3-11,13H,2,12H2,1H3.
What are the key properties of ethyl 1-benzyl-3-formylindole-2-carboxylate?
ethyl 1-benzyl-3-formylindole-2-carboxylate has a molecular weight of 307.35 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-3-formylindole-2-carboxylate is sourced from PubChem (CID 5236936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).