2-[1-(2,6-difluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetic acid

C18H13F2NO4 — CID 71419570

IUPAC2-[1-(2,6-difluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(O)ccc2n1C(=O)c1c(F)cccc1F
InChIInChI=1S/C18H13F2NO4/c1-9-11(8-16(23)24)12-7-10(22)5-6-15(12)21(9)18(25)17-13(19)3-2-4-14(17)20/h2-7,22H,8H2,1H3,(H,23,24)
InChIKeyXTOSDRLXPWZBHX-UHFFFAOYSA-N
MW345.30 g/mol
LogP3.25
Rot. Bonds3

About 2-[1-(2,6-difluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetic acid

2-[1-(2,6-difluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetic acid (PubChem CID 71419570) has the molecular formula C18H13F2NO4 and a molecular weight of 345.30 g/mol. Its IUPAC name is 2-[1-(2,6-difluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2,6-difluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetic acid
PubChem CID71419570
Molecular FormulaC18H13F2NO4
Molecular Weight345.30 g/mol
Exact Mass345.08
IUPAC Name2-[1-(2,6-difluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(O)ccc2n1C(=O)c1c(F)cccc1F
InChIInChI=1S/C18H13F2NO4/c1-9-11(8-16(23)24)12-7-10(22)5-6-15(12)21(9)18(25)17-13(19)3-2-4-14(17)20/h2-7,22H,8H2,1H3,(H,23,24)
InChIKeyXTOSDRLXPWZBHX-UHFFFAOYSA-N
XLogP3.25
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.30
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Indomethacin
CID 3715
1-(4-Chlorobenzoyl)-5-hydroxy-2-methyl-1H-indole-3-acetic acid
CID 159665
1-(5-Hydroxy-2-methyl-1-phenyl-1H-indol-3-yl)ethanone
CID 781247
Indomethacin analog 1
CID 11394647
Iodoindomethacin
CID 447835
(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-(1-(3-Chlorophenyl)-5-hydroxy-2-methyl-1H-indol-3-yl)ethanone
CID 708055
1-[5-Hydroxy-2-methyl-1-(4-methylphenyl)-1H-indol-3-yl]ethanone
CID 537520
1-[1-(4-chlorophenyl)-5-hydroxy-2-methyl-1H-indol-3-yl]ethanone
CID 878953
2-[5-methoxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetic Acid
CID 11450564

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,6-difluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetic acid?
The IUPAC name of 2-[1-(2,6-difluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetic acid (CID 71419570) is 2-[1-(2,6-difluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(2,6-difluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(2,6-difluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetic acid is Cc1c(CC(=O)O)c2cc(O)ccc2n1C(=O)c1c(F)cccc1F.
What is the InChIKey of 2-[1-(2,6-difluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetic acid?
The InChIKey is XTOSDRLXPWZBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2NO4/c1-9-11(8-16(23)24)12-7-10(22)5-6-15(12)21(9)18(25)17-13(19)3-2-4-14(17)20/h2-7,22H,8H2,1H3,(H,23,24).
What are the key properties of 2-[1-(2,6-difluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetic acid?
2-[1-(2,6-difluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetic acid has a molecular weight of 345.30 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,6-difluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 71419570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).