3-(2-fluorophenyl)-1-methylindole-6-carboxylic acid

C16H12FNO2 — CID 170838792

IUPAC3-(2-fluorophenyl)-1-methylindole-6-carboxylic acid
SMILESCn1cc(-c2ccccc2F)c2ccc(C(=O)O)cc21
InChIInChI=1S/C16H12FNO2/c1-18-9-13(11-4-2-3-5-14(11)17)12-7-6-10(16(19)20)8-15(12)18/h2-9H,1H3,(H,19,20)
InChIKeyJTQPTHCMDCEFIJ-UHFFFAOYSA-N
MW269.28 g/mol
LogP3.68
Rot. Bonds2

About 3-(2-fluorophenyl)-1-methylindole-6-carboxylic acid

3-(2-fluorophenyl)-1-methylindole-6-carboxylic acid (PubChem CID 170838792) has the molecular formula C16H12FNO2 and a molecular weight of 269.28 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-1-methylindole-6-carboxylic acid.

Molecular Properties

Compound Name3-(2-fluorophenyl)-1-methylindole-6-carboxylic acid
PubChem CID170838792
Molecular FormulaC16H12FNO2
Molecular Weight269.28 g/mol
Exact Mass269.09
IUPAC Name3-(2-fluorophenyl)-1-methylindole-6-carboxylic acid
SMILESCn1cc(-c2ccccc2F)c2ccc(C(=O)O)cc21
InChIInChI=1S/C16H12FNO2/c1-18-9-13(11-4-2-3-5-14(11)17)12-7-6-10(16(19)20)8-15(12)18/h2-9H,1H3,(H,19,20)
InChIKeyJTQPTHCMDCEFIJ-UHFFFAOYSA-N
XLogP3.68
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-1-methylindole-6-carboxylic acid?
The IUPAC name of 3-(2-fluorophenyl)-1-methylindole-6-carboxylic acid (CID 170838792) is 3-(2-fluorophenyl)-1-methylindole-6-carboxylic acid.
What is the SMILES notation for 3-(2-fluorophenyl)-1-methylindole-6-carboxylic acid?
The canonical SMILES for 3-(2-fluorophenyl)-1-methylindole-6-carboxylic acid is Cn1cc(-c2ccccc2F)c2ccc(C(=O)O)cc21.
What is the InChIKey of 3-(2-fluorophenyl)-1-methylindole-6-carboxylic acid?
The InChIKey is JTQPTHCMDCEFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO2/c1-18-9-13(11-4-2-3-5-14(11)17)12-7-6-10(16(19)20)8-15(12)18/h2-9H,1H3,(H,19,20).
What are the key properties of 3-(2-fluorophenyl)-1-methylindole-6-carboxylic acid?
3-(2-fluorophenyl)-1-methylindole-6-carboxylic acid has a molecular weight of 269.28 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-1-methylindole-6-carboxylic acid is sourced from PubChem (CID 170838792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).