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

C26H18F3N3O3 — CID 52919797

IUPAC2-[3-[3-[(2,4-difluorophenyl)methyl]-4-oxophthalazin-1-yl]-5-fluoro-2-methylindol-1-yl]acetic acid
SMILESCc1c(-c2nn(Cc3ccc(F)cc3F)c(=O)c3ccccc23)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C26H18F3N3O3/c1-14-24(20-10-16(27)8-9-22(20)31(14)13-23(33)34)25-18-4-2-3-5-19(18)26(35)32(30-25)12-15-6-7-17(28)11-21(15)29/h2-11H,12-13H2,1H3,(H,33,34)
InChIKeyFJWXDHPHRDRCBQ-UHFFFAOYSA-N
MW477.44 g/mol
LogP4.88
Rot. Bonds5

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

2-[3-[3-[(2,4-difluorophenyl)methyl]-4-oxophthalazin-1-yl]-5-fluoro-2-methylindol-1-yl]acetic acid (PubChem CID 52919797) has the molecular formula C26H18F3N3O3 and a molecular weight of 477.44 g/mol. Its IUPAC name is 2-[3-[3-[(2,4-difluorophenyl)methyl]-4-oxophthalazin-1-yl]-5-fluoro-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-[(2,4-difluorophenyl)methyl]-4-oxophthalazin-1-yl]-5-fluoro-2-methylindol-1-yl]acetic acid
PubChem CID52919797
Molecular FormulaC26H18F3N3O3
Molecular Weight477.44 g/mol
Exact Mass477.13
IUPAC Name2-[3-[3-[(2,4-difluorophenyl)methyl]-4-oxophthalazin-1-yl]-5-fluoro-2-methylindol-1-yl]acetic acid
SMILESCc1c(-c2nn(Cc3ccc(F)cc3F)c(=O)c3ccccc23)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C26H18F3N3O3/c1-14-24(20-10-16(27)8-9-22(20)31(14)13-23(33)34)25-18-4-2-3-5-19(18)26(35)32(30-25)12-15-6-7-17(28)11-21(15)29/h2-11H,12-13H2,1H3,(H,33,34)
InChIKeyFJWXDHPHRDRCBQ-UHFFFAOYSA-N
XLogP4.88
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-[3-[(2,4-difluorophenyl)methyl]-4-oxophthalazin-1-yl]-5-fluoro-2-methylindol-1-yl]acetic acid with MolForge

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Related Compounds

Setipiprant
CID 49843471
2-[2-benzoyl-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 11689895
2-(3-((1-(2,3-Difluorobenzyl)-6-oxo-1,6-dihydropyridin-3-yl)methyl)-5-fluoro-2-methyl-1H-indol-1-yl)acetic acid
CID 52919031
2-(3-((1-(2,4-difluorobenzyl)-6-oxo-1,6-dihydropyridazin-3-yl)methyl)-5-fluoro-2-methyl-1H-indol-1-yl)acetic acid
CID 52920263
2-[5-Fluoro-2-methyl-3-[[6-oxo-1-[(2,4,5-trifluorophenyl)methyl]pyridazin-3-yl]methyl]indol-1-yl]acetic acid
CID 57505195
2-[5-Fluoro-2-methyl-3-[1-oxo-2-(4,4,4-trifluorobutyl)isoquinolin-4-yl]indol-1-yl]acetic acid
CID 57505254
2-(3-methyl-4-oxo-3,4-dihydro-5H-pyridazino[4,5-b]indol-5-yl)propanoic acid
CID 6623394
(4-oxo-5-propyl-4,5-dihydro-3H-pyridazino[4,5-b]indol-3-yl)acetic acid
CID 22334744
2-[2-(3-chlorobenzoyl)-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 11494768
2-(2-benzoyl-8-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
CID 11516353
2-[2-[4-(4-ethylphenyl)benzoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 11539410
2-[2-(cyclohexanecarbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 11551847

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[(2,4-difluorophenyl)methyl]-4-oxophthalazin-1-yl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-[3-[(2,4-difluorophenyl)methyl]-4-oxophthalazin-1-yl]-5-fluoro-2-methylindol-1-yl]acetic acid (CID 52919797) is 2-[3-[3-[(2,4-difluorophenyl)methyl]-4-oxophthalazin-1-yl]-5-fluoro-2-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[3-[(2,4-difluorophenyl)methyl]-4-oxophthalazin-1-yl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[3-[(2,4-difluorophenyl)methyl]-4-oxophthalazin-1-yl]-5-fluoro-2-methylindol-1-yl]acetic acid is Cc1c(-c2nn(Cc3ccc(F)cc3F)c(=O)c3ccccc23)c2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[3-[3-[(2,4-difluorophenyl)methyl]-4-oxophthalazin-1-yl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The InChIKey is FJWXDHPHRDRCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3N3O3/c1-14-24(20-10-16(27)8-9-22(20)31(14)13-23(33)34)25-18-4-2-3-5-19(18)26(35)32(30-25)12-15-6-7-17(28)11-21(15)29/h2-11H,12-13H2,1H3,(H,33,34).
What are the key properties of 2-[3-[3-[(2,4-difluorophenyl)methyl]-4-oxophthalazin-1-yl]-5-fluoro-2-methylindol-1-yl]acetic acid?
2-[3-[3-[(2,4-difluorophenyl)methyl]-4-oxophthalazin-1-yl]-5-fluoro-2-methylindol-1-yl]acetic acid has a molecular weight of 477.44 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[(2,4-difluorophenyl)methyl]-4-oxophthalazin-1-yl]-5-fluoro-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 52919797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).