5,6-difluoro-2-[[3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid

C22H21F2NO3 — CID 25160921

IUPAC5,6-difluoro-2-[[3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
SMILESCC(C)=Cc1c(C)cccc1C(=O)NC1(C(=O)O)Cc2cc(F)c(F)cc2C1
InChIInChI=1S/C22H21F2NO3/c1-12(2)7-17-13(3)5-4-6-16(17)20(26)25-22(21(27)28)10-14-8-18(23)19(24)9-15(14)11-22/h4-9H,10-11H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyZBYASHDLGZULQD-UHFFFAOYSA-N
MW385.41 g/mol
LogP4.05
Rot. Bonds4

About 5,6-difluoro-2-[[3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid

5,6-difluoro-2-[[3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 25160921) has the molecular formula C22H21F2NO3 and a molecular weight of 385.41 g/mol. Its IUPAC name is 5,6-difluoro-2-[[3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name5,6-difluoro-2-[[3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
PubChem CID25160921
Molecular FormulaC22H21F2NO3
Molecular Weight385.41 g/mol
Exact Mass385.15
IUPAC Name5,6-difluoro-2-[[3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
SMILESCC(C)=Cc1c(C)cccc1C(=O)NC1(C(=O)O)Cc2cc(F)c(F)cc2C1
InChIInChI=1S/C22H21F2NO3/c1-12(2)7-17-13(3)5-4-6-16(17)20(26)25-22(21(27)28)10-14-8-18(23)19(24)9-15(14)11-22/h4-9H,10-11H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyZBYASHDLGZULQD-UHFFFAOYSA-N
XLogP4.05
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 5,6-difluoro-2-[[3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-2-[[3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of 5,6-difluoro-2-[[3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid (CID 25160921) is 5,6-difluoro-2-[[3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for 5,6-difluoro-2-[[3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for 5,6-difluoro-2-[[3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid is CC(C)=Cc1c(C)cccc1C(=O)NC1(C(=O)O)Cc2cc(F)c(F)cc2C1.
What is the InChIKey of 5,6-difluoro-2-[[3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is ZBYASHDLGZULQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2NO3/c1-12(2)7-17-13(3)5-4-6-16(17)20(26)25-22(21(27)28)10-14-8-18(23)19(24)9-15(14)11-22/h4-9H,10-11H2,1-3H3,(H,25,26)(H,27,28).
What are the key properties of 5,6-difluoro-2-[[3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
5,6-difluoro-2-[[3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 385.41 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-2-[[3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 25160921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).