2-[5-fluoro-2-methyl-3-[(3-phenoxyphenyl)methyl]indol-1-yl]acetic acid

C24H20FNO3 — CID 67159554

IUPAC2-[5-fluoro-2-methyl-3-[(3-phenoxyphenyl)methyl]indol-1-yl]acetic acid
SMILESCc1c(Cc2cccc(Oc3ccccc3)c2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C24H20FNO3/c1-16-21(22-14-18(25)10-11-23(22)26(16)15-24(27)28)13-17-6-5-9-20(12-17)29-19-7-3-2-4-8-19/h2-12,14H,13,15H2,1H3,(H,27,28)
InChIKeyJRUNFSWRTCZPQT-UHFFFAOYSA-N
MW389.43 g/mol
LogP5.56
Rot. Bonds6

About 2-[5-fluoro-2-methyl-3-[(3-phenoxyphenyl)methyl]indol-1-yl]acetic acid

2-[5-fluoro-2-methyl-3-[(3-phenoxyphenyl)methyl]indol-1-yl]acetic acid (PubChem CID 67159554) has the molecular formula C24H20FNO3 and a molecular weight of 389.43 g/mol. Its IUPAC name is 2-[5-fluoro-2-methyl-3-[(3-phenoxyphenyl)methyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-methyl-3-[(3-phenoxyphenyl)methyl]indol-1-yl]acetic acid
PubChem CID67159554
Molecular FormulaC24H20FNO3
Molecular Weight389.43 g/mol
Exact Mass389.14
IUPAC Name2-[5-fluoro-2-methyl-3-[(3-phenoxyphenyl)methyl]indol-1-yl]acetic acid
SMILESCc1c(Cc2cccc(Oc3ccccc3)c2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C24H20FNO3/c1-16-21(22-14-18(25)10-11-23(22)26(16)15-24(27)28)13-17-6-5-9-20(12-17)29-19-7-3-2-4-8-19/h2-12,14H,13,15H2,1H3,(H,27,28)
InChIKeyJRUNFSWRTCZPQT-UHFFFAOYSA-N
XLogP5.56
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.43
LogP ≤ 55.56
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-(3,4-difluorophenoxy)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 67159574
2-[5-fluoro-2-methyl-3-[[3-(propylsulfamoyl)phenyl]methyl]indol-1-yl]acetic acid
CID 67159649
2-[3-[[2-(4-cyanophenoxy)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 67159757
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-[3-[(1,1-dioxo-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 138662338
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-[5-fluoro-2-methyl-3-[(3-methyl-2H-1,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid
CID 138663255
2-[3-[[1-[(2,3-difluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 52919031
2-[3-[[5-(benzenesulfonyl)-1-methylimidazol-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 159576866
2-[3-[(2-butan-2-ylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 67159978

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-methyl-3-[(3-phenoxyphenyl)methyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-2-methyl-3-[(3-phenoxyphenyl)methyl]indol-1-yl]acetic acid (CID 67159554) is 2-[5-fluoro-2-methyl-3-[(3-phenoxyphenyl)methyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-2-methyl-3-[(3-phenoxyphenyl)methyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-2-methyl-3-[(3-phenoxyphenyl)methyl]indol-1-yl]acetic acid is Cc1c(Cc2cccc(Oc3ccccc3)c2)c2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[5-fluoro-2-methyl-3-[(3-phenoxyphenyl)methyl]indol-1-yl]acetic acid?
The InChIKey is JRUNFSWRTCZPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FNO3/c1-16-21(22-14-18(25)10-11-23(22)26(16)15-24(27)28)13-17-6-5-9-20(12-17)29-19-7-3-2-4-8-19/h2-12,14H,13,15H2,1H3,(H,27,28).
What are the key properties of 2-[5-fluoro-2-methyl-3-[(3-phenoxyphenyl)methyl]indol-1-yl]acetic acid?
2-[5-fluoro-2-methyl-3-[(3-phenoxyphenyl)methyl]indol-1-yl]acetic acid has a molecular weight of 389.43 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-methyl-3-[(3-phenoxyphenyl)methyl]indol-1-yl]acetic acid is sourced from PubChem (CID 67159554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).