2-[3-[[2-(3,4-difluorophenoxy)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid

C24H18F3NO3 — CID 67159574

IUPAC2-[3-[[2-(3,4-difluorophenoxy)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
SMILESCc1c(Cc2ccccc2Oc2ccc(F)c(F)c2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C24H18F3NO3/c1-14-18(19-11-16(25)6-9-22(19)28(14)13-24(29)30)10-15-4-2-3-5-23(15)31-17-7-8-20(26)21(27)12-17/h2-9,11-12H,10,13H2,1H3,(H,29,30)
InChIKeyBQDOCSADMAOQIR-UHFFFAOYSA-N
MW425.41 g/mol
LogP5.83
Rot. Bonds6

About 2-[3-[[2-(3,4-difluorophenoxy)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid

2-[3-[[2-(3,4-difluorophenoxy)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid (PubChem CID 67159574) has the molecular formula C24H18F3NO3 and a molecular weight of 425.41 g/mol. Its IUPAC name is 2-[3-[[2-(3,4-difluorophenoxy)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-(3,4-difluorophenoxy)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
PubChem CID67159574
Molecular FormulaC24H18F3NO3
Molecular Weight425.41 g/mol
Exact Mass425.12
IUPAC Name2-[3-[[2-(3,4-difluorophenoxy)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
SMILESCc1c(Cc2ccccc2Oc2ccc(F)c(F)c2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C24H18F3NO3/c1-14-18(19-11-16(25)6-9-22(19)28(14)13-24(29)30)10-15-4-2-3-5-23(15)31-17-7-8-20(26)21(27)12-17/h2-9,11-12H,10,13H2,1H3,(H,29,30)
InChIKeyBQDOCSADMAOQIR-UHFFFAOYSA-N
XLogP5.83
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.41
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-[3-[[2-(4-cyanophenoxy)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 67159757
2-[5-fluoro-2-methyl-3-[(3-phenoxyphenyl)methyl]indol-1-yl]acetic acid
CID 67159554
2-[3-[(2-butan-2-ylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 67159978
2-[5-fluoro-3-[[1-[(2-fluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-2-methylindol-1-yl]acetic acid
CID 52919156
2-[5-fluoro-3-(imidazo[1,2-a]pyridin-2-ylmethyl)-2-methylindol-1-yl]acetic acid
CID 67160144
2-[3-[[1-[(2,3-difluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 52919031
methyl 2-[3-[[2-(benzenesulfonyl)-4-chlorophenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate
CID 67043779
2-(3-benzylsulfanyl-5-fluoro-2-methylindol-1-yl)acetic acid
CID 69457532
2-[3-[(4-tert-butylsulfanylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 67159539
2-[5-fluoro-2-methyl-3-[(6-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]indol-1-yl]acetic acid
CID 157246591
2-[3-[[5-(benzenesulfonyl)-1-methylimidazol-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 159576866
2-[3-(4-chlorophenoxy)-2-methyl-5-methylsulfanylindol-1-yl]acetic acid
CID 68617608

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(3,4-difluorophenoxy)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-[[2-(3,4-difluorophenoxy)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid (CID 67159574) is 2-[3-[[2-(3,4-difluorophenoxy)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[2-(3,4-difluorophenoxy)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[2-(3,4-difluorophenoxy)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid is Cc1c(Cc2ccccc2Oc2ccc(F)c(F)c2)c2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[3-[[2-(3,4-difluorophenoxy)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The InChIKey is BQDOCSADMAOQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3NO3/c1-14-18(19-11-16(25)6-9-22(19)28(14)13-24(29)30)10-15-4-2-3-5-23(15)31-17-7-8-20(26)21(27)12-17/h2-9,11-12H,10,13H2,1H3,(H,29,30).
What are the key properties of 2-[3-[[2-(3,4-difluorophenoxy)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
2-[3-[[2-(3,4-difluorophenoxy)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid has a molecular weight of 425.41 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(3,4-difluorophenoxy)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 67159574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).