3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]propanoic acid

C21H21F2NO3 — CID 156877155

IUPAC3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]propanoic acid
SMILESCc1cc(-n2c(C(C)C)c(CCC(=O)O)c3cc(O)c(F)cc32)ccc1F
InChIInChI=1S/C21H21F2NO3/c1-11(2)21-14(5-7-20(26)27)15-9-19(25)17(23)10-18(15)24(21)13-4-6-16(22)12(3)8-13/h4,6,8-11,25H,5,7H2,1-3H3,(H,26,27)
InChIKeyQLVKKTQLCRVBIL-UHFFFAOYSA-N
MW373.40 g/mol
LogP5.06
Rot. Bonds5

About 3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]propanoic acid

3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]propanoic acid (PubChem CID 156877155) has the molecular formula C21H21F2NO3 and a molecular weight of 373.40 g/mol. Its IUPAC name is 3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]propanoic acid
PubChem CID156877155
Molecular FormulaC21H21F2NO3
Molecular Weight373.40 g/mol
Exact Mass373.15
IUPAC Name3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]propanoic acid
SMILESCc1cc(-n2c(C(C)C)c(CCC(=O)O)c3cc(O)c(F)cc32)ccc1F
InChIInChI=1S/C21H21F2NO3/c1-11(2)21-14(5-7-20(26)27)15-9-19(25)17(23)10-18(15)24(21)13-4-6-16(22)12(3)8-13/h4,6,8-11,25H,5,7H2,1-3H3,(H,26,27)
InChIKeyQLVKKTQLCRVBIL-UHFFFAOYSA-N
XLogP5.06
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.40
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]propanoic 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 3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]propanoic acid?
The IUPAC name of 3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]propanoic acid (CID 156877155) is 3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]propanoic acid?
The canonical SMILES for 3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]propanoic acid is Cc1cc(-n2c(C(C)C)c(CCC(=O)O)c3cc(O)c(F)cc32)ccc1F.
What is the InChIKey of 3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]propanoic acid?
The InChIKey is QLVKKTQLCRVBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO3/c1-11(2)21-14(5-7-20(26)27)15-9-19(25)17(23)10-18(15)24(21)13-4-6-16(22)12(3)8-13/h4,6,8-11,25H,5,7H2,1-3H3,(H,26,27).
What are the key properties of 3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]propanoic acid?
3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]propanoic acid has a molecular weight of 373.40 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]propanoic acid is sourced from PubChem (CID 156877155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).