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

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Related Compounds

1-(5-Hydroxy-2-methyl-1-phenyl-1H-indol-3-yl)ethanone
CID 781247
(1-Benzyl-5-methoxy-2-methyl-1H-indol-3-yl)acetic acid
CID 1372
1-Benzoyl-5-methoxy-2-methylindole-3-acetic acid
CID 4177957
Cinmetacin
CID 6433761
1-[5-Hydroxy-2-methyl-1-(4-methylphenyl)-1H-indol-3-yl]ethanone
CID 537520
1h-Indole-3-acetic acid,5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]-
CID 19849814
1-(4-Fluorobenzyl)-5-methoxy-2-methylindole-3-acetic acid
CID 3448892
1-(1-Benzyl-5-hydroxy-2-methylindol-3-yl)ethanone
CID 742152
ethyl 1-(4-fluorophenyl)-5-hydroxy-2-methyl-1H-indole-3-carboxylate
CID 2059842
5-Hydroxy-2-methyl-1-phenyl-1H-indole-3-carboxylic acid
CID 652127
9-methyl-2,3,4,9-tetrahydro-1H-carbazol-6-ol
CID 10442813
2-ethyl-5-hydroxy-1-(phenylmethyl)-1H-indole-3-acetamide
CID 10542836

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).