1-[(2-fluorophenyl)methyl]-3-formylindole-2-carboxylic acid

C17H12FNO3 — CID 3640365

IUPAC1-[(2-fluorophenyl)methyl]-3-formylindole-2-carboxylic acid
SMILESO=Cc1c(C(=O)O)n(Cc2ccccc2F)c2ccccc12
InChIInChI=1S/C17H12FNO3/c18-14-7-3-1-5-11(14)9-19-15-8-4-2-6-12(15)13(10-20)16(19)17(21)22/h1-8,10H,9H2,(H,21,22)
InChIKeyYZRPZFQKDOFYAD-UHFFFAOYSA-N
MW297.29 g/mol
LogP3.34
Rot. Bonds4

About 1-[(2-fluorophenyl)methyl]-3-formylindole-2-carboxylic acid

1-[(2-fluorophenyl)methyl]-3-formylindole-2-carboxylic acid (PubChem CID 3640365) has the molecular formula C17H12FNO3 and a molecular weight of 297.29 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-3-formylindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-3-formylindole-2-carboxylic acid
PubChem CID3640365
Molecular FormulaC17H12FNO3
Molecular Weight297.29 g/mol
Exact Mass297.08
IUPAC Name1-[(2-fluorophenyl)methyl]-3-formylindole-2-carboxylic acid
SMILESO=Cc1c(C(=O)O)n(Cc2ccccc2F)c2ccccc12
InChIInChI=1S/C17H12FNO3/c18-14-7-3-1-5-11(14)9-19-15-8-4-2-6-12(15)13(10-20)16(19)17(21)22/h1-8,10H,9H2,(H,21,22)
InChIKeyYZRPZFQKDOFYAD-UHFFFAOYSA-N
XLogP3.34
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-3-formylindole-2-carboxylic acid?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-3-formylindole-2-carboxylic acid (CID 3640365) is 1-[(2-fluorophenyl)methyl]-3-formylindole-2-carboxylic acid.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-3-formylindole-2-carboxylic acid?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-3-formylindole-2-carboxylic acid is O=Cc1c(C(=O)O)n(Cc2ccccc2F)c2ccccc12.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-3-formylindole-2-carboxylic acid?
The InChIKey is YZRPZFQKDOFYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FNO3/c18-14-7-3-1-5-11(14)9-19-15-8-4-2-6-12(15)13(10-20)16(19)17(21)22/h1-8,10H,9H2,(H,21,22).
What are the key properties of 1-[(2-fluorophenyl)methyl]-3-formylindole-2-carboxylic acid?
1-[(2-fluorophenyl)methyl]-3-formylindole-2-carboxylic acid has a molecular weight of 297.29 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-3-formylindole-2-carboxylic acid is sourced from PubChem (CID 3640365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).