3-(3-fluorophenyl)-1,3-dimethyl-2H-indole-6-carboxylic acid

C17H16FNO2 — CID 163986329

IUPAC3-(3-fluorophenyl)-1,3-dimethyl-2H-indole-6-carboxylic acid
SMILESCN1CC(C)(c2cccc(F)c2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C17H16FNO2/c1-17(12-4-3-5-13(18)9-12)10-19(2)15-8-11(16(20)21)6-7-14(15)17/h3-9H,10H2,1-2H3,(H,20,21)
InChIKeyTWRKGGWXKUTJFP-UHFFFAOYSA-N
MW285.32 g/mol
LogP3.28
Rot. Bonds2

About 3-(3-fluorophenyl)-1,3-dimethyl-2H-indole-6-carboxylic acid

3-(3-fluorophenyl)-1,3-dimethyl-2H-indole-6-carboxylic acid (PubChem CID 163986329) has the molecular formula C17H16FNO2 and a molecular weight of 285.32 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-1,3-dimethyl-2H-indole-6-carboxylic acid.

Molecular Properties

Compound Name3-(3-fluorophenyl)-1,3-dimethyl-2H-indole-6-carboxylic acid
PubChem CID163986329
Molecular FormulaC17H16FNO2
Molecular Weight285.32 g/mol
Exact Mass285.12
IUPAC Name3-(3-fluorophenyl)-1,3-dimethyl-2H-indole-6-carboxylic acid
SMILESCN1CC(C)(c2cccc(F)c2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C17H16FNO2/c1-17(12-4-3-5-13(18)9-12)10-19(2)15-8-11(16(20)21)6-7-14(15)17/h3-9H,10H2,1-2H3,(H,20,21)
InChIKeyTWRKGGWXKUTJFP-UHFFFAOYSA-N
XLogP3.28
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-1,3-dimethyl-2H-indole-6-carboxylic acid?
The IUPAC name of 3-(3-fluorophenyl)-1,3-dimethyl-2H-indole-6-carboxylic acid (CID 163986329) is 3-(3-fluorophenyl)-1,3-dimethyl-2H-indole-6-carboxylic acid.
What is the SMILES notation for 3-(3-fluorophenyl)-1,3-dimethyl-2H-indole-6-carboxylic acid?
The canonical SMILES for 3-(3-fluorophenyl)-1,3-dimethyl-2H-indole-6-carboxylic acid is CN1CC(C)(c2cccc(F)c2)c2ccc(C(=O)O)cc21.
What is the InChIKey of 3-(3-fluorophenyl)-1,3-dimethyl-2H-indole-6-carboxylic acid?
The InChIKey is TWRKGGWXKUTJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO2/c1-17(12-4-3-5-13(18)9-12)10-19(2)15-8-11(16(20)21)6-7-14(15)17/h3-9H,10H2,1-2H3,(H,20,21).
What are the key properties of 3-(3-fluorophenyl)-1,3-dimethyl-2H-indole-6-carboxylic acid?
3-(3-fluorophenyl)-1,3-dimethyl-2H-indole-6-carboxylic acid has a molecular weight of 285.32 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-1,3-dimethyl-2H-indole-6-carboxylic acid is sourced from PubChem (CID 163986329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).