7-fluoro-1-[(4-fluorophenyl)methyl]-3-methylindole-2-carboxylic acid

C17H13F2NO2 — CID 83969461

IUPAC7-fluoro-1-[(4-fluorophenyl)methyl]-3-methylindole-2-carboxylic acid
SMILESCc1c(C(=O)O)n(Cc2ccc(F)cc2)c2c(F)cccc12
InChIInChI=1S/C17H13F2NO2/c1-10-13-3-2-4-14(19)16(13)20(15(10)17(21)22)9-11-5-7-12(18)8-6-11/h2-8H,9H2,1H3,(H,21,22)
InChIKeyQREGPVBMYMGFSF-UHFFFAOYSA-N
MW301.29 g/mol
LogP3.97
Rot. Bonds3

About 7-fluoro-1-[(4-fluorophenyl)methyl]-3-methylindole-2-carboxylic acid

7-fluoro-1-[(4-fluorophenyl)methyl]-3-methylindole-2-carboxylic acid (PubChem CID 83969461) has the molecular formula C17H13F2NO2 and a molecular weight of 301.29 g/mol. Its IUPAC name is 7-fluoro-1-[(4-fluorophenyl)methyl]-3-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name7-fluoro-1-[(4-fluorophenyl)methyl]-3-methylindole-2-carboxylic acid
PubChem CID83969461
Molecular FormulaC17H13F2NO2
Molecular Weight301.29 g/mol
Exact Mass301.09
IUPAC Name7-fluoro-1-[(4-fluorophenyl)methyl]-3-methylindole-2-carboxylic acid
SMILESCc1c(C(=O)O)n(Cc2ccc(F)cc2)c2c(F)cccc12
InChIInChI=1S/C17H13F2NO2/c1-10-13-3-2-4-14(19)16(13)20(15(10)17(21)22)9-11-5-7-12(18)8-6-11/h2-8H,9H2,1H3,(H,21,22)
InChIKeyQREGPVBMYMGFSF-UHFFFAOYSA-N
XLogP3.97
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1-[(4-fluorophenyl)methyl]-3-methylindole-2-carboxylic acid?
The IUPAC name of 7-fluoro-1-[(4-fluorophenyl)methyl]-3-methylindole-2-carboxylic acid (CID 83969461) is 7-fluoro-1-[(4-fluorophenyl)methyl]-3-methylindole-2-carboxylic acid.
What is the SMILES notation for 7-fluoro-1-[(4-fluorophenyl)methyl]-3-methylindole-2-carboxylic acid?
The canonical SMILES for 7-fluoro-1-[(4-fluorophenyl)methyl]-3-methylindole-2-carboxylic acid is Cc1c(C(=O)O)n(Cc2ccc(F)cc2)c2c(F)cccc12.
What is the InChIKey of 7-fluoro-1-[(4-fluorophenyl)methyl]-3-methylindole-2-carboxylic acid?
The InChIKey is QREGPVBMYMGFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2NO2/c1-10-13-3-2-4-14(19)16(13)20(15(10)17(21)22)9-11-5-7-12(18)8-6-11/h2-8H,9H2,1H3,(H,21,22).
What are the key properties of 7-fluoro-1-[(4-fluorophenyl)methyl]-3-methylindole-2-carboxylic acid?
7-fluoro-1-[(4-fluorophenyl)methyl]-3-methylindole-2-carboxylic acid has a molecular weight of 301.29 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1-[(4-fluorophenyl)methyl]-3-methylindole-2-carboxylic acid is sourced from PubChem (CID 83969461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).