ethyl 1-[(2-fluorophenyl)methyl]-3-formylindole-2-carboxylate

C19H16FNO3 — CID 5236933

IUPACethyl 1-[(2-fluorophenyl)methyl]-3-formylindole-2-carboxylate
SMILESCCOC(=O)c1c(C=O)c2ccccc2n1Cc1ccccc1F
InChIInChI=1S/C19H16FNO3/c1-2-24-19(23)18-15(12-22)14-8-4-6-10-17(14)21(18)11-13-7-3-5-9-16(13)20/h3-10,12H,2,11H2,1H3
InChIKeyWSAJNHFKUMHRGK-UHFFFAOYSA-N
MW325.34 g/mol
LogP3.82
Rot. Bonds5

About ethyl 1-[(2-fluorophenyl)methyl]-3-formylindole-2-carboxylate

ethyl 1-[(2-fluorophenyl)methyl]-3-formylindole-2-carboxylate (PubChem CID 5236933) has the molecular formula C19H16FNO3 and a molecular weight of 325.34 g/mol. Its IUPAC name is ethyl 1-[(2-fluorophenyl)methyl]-3-formylindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-fluorophenyl)methyl]-3-formylindole-2-carboxylate
PubChem CID5236933
Molecular FormulaC19H16FNO3
Molecular Weight325.34 g/mol
Exact Mass325.11
IUPAC Nameethyl 1-[(2-fluorophenyl)methyl]-3-formylindole-2-carboxylate
SMILESCCOC(=O)c1c(C=O)c2ccccc2n1Cc1ccccc1F
InChIInChI=1S/C19H16FNO3/c1-2-24-19(23)18-15(12-22)14-8-4-6-10-17(14)21(18)11-13-7-3-5-9-16(13)20/h3-10,12H,2,11H2,1H3
InChIKeyWSAJNHFKUMHRGK-UHFFFAOYSA-N
XLogP3.82
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 53.82
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-[(2-fluorophenyl)methyl]-3-formylindole-2-carboxylate?
The IUPAC name of ethyl 1-[(2-fluorophenyl)methyl]-3-formylindole-2-carboxylate (CID 5236933) is ethyl 1-[(2-fluorophenyl)methyl]-3-formylindole-2-carboxylate.
What is the SMILES notation for ethyl 1-[(2-fluorophenyl)methyl]-3-formylindole-2-carboxylate?
The canonical SMILES for ethyl 1-[(2-fluorophenyl)methyl]-3-formylindole-2-carboxylate is CCOC(=O)c1c(C=O)c2ccccc2n1Cc1ccccc1F.
What is the InChIKey of ethyl 1-[(2-fluorophenyl)methyl]-3-formylindole-2-carboxylate?
The InChIKey is WSAJNHFKUMHRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FNO3/c1-2-24-19(23)18-15(12-22)14-8-4-6-10-17(14)21(18)11-13-7-3-5-9-16(13)20/h3-10,12H,2,11H2,1H3.
What are the key properties of ethyl 1-[(2-fluorophenyl)methyl]-3-formylindole-2-carboxylate?
ethyl 1-[(2-fluorophenyl)methyl]-3-formylindole-2-carboxylate has a molecular weight of 325.34 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-fluorophenyl)methyl]-3-formylindole-2-carboxylate is sourced from PubChem (CID 5236933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).