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

C26H19F2N3O3 — CID 52918798

IUPAC2-[5-fluoro-3-[3-[(4-fluorophenyl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid
SMILESCc1c(-c2nn(Cc3ccc(F)cc3)c(=O)c3ccccc23)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C26H19F2N3O3/c1-15-24(21-12-18(28)10-11-22(21)30(15)14-23(32)33)25-19-4-2-3-5-20(19)26(34)31(29-25)13-16-6-8-17(27)9-7-16/h2-12H,13-14H2,1H3,(H,32,33)
InChIKeyNWQBHRNFSATIOK-UHFFFAOYSA-N
MW459.45 g/mol
LogP4.74
Rot. Bonds5

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

2-[5-fluoro-3-[3-[(4-fluorophenyl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid (PubChem CID 52918798) has the molecular formula C26H19F2N3O3 and a molecular weight of 459.45 g/mol. Its IUPAC name is 2-[5-fluoro-3-[3-[(4-fluorophenyl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-3-[3-[(4-fluorophenyl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid
PubChem CID52918798
Molecular FormulaC26H19F2N3O3
Molecular Weight459.45 g/mol
Exact Mass459.14
IUPAC Name2-[5-fluoro-3-[3-[(4-fluorophenyl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid
SMILESCc1c(-c2nn(Cc3ccc(F)cc3)c(=O)c3ccccc23)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C26H19F2N3O3/c1-15-24(21-12-18(28)10-11-22(21)30(15)14-23(32)33)25-19-4-2-3-5-20(19)26(34)31(29-25)13-16-6-8-17(27)9-7-16/h2-12H,13-14H2,1H3,(H,32,33)
InChIKeyNWQBHRNFSATIOK-UHFFFAOYSA-N
XLogP4.74
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-3-[3-[(4-fluorophenyl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-3-[3-[(4-fluorophenyl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid (CID 52918798) is 2-[5-fluoro-3-[3-[(4-fluorophenyl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-3-[3-[(4-fluorophenyl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-3-[3-[(4-fluorophenyl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid is Cc1c(-c2nn(Cc3ccc(F)cc3)c(=O)c3ccccc23)c2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[5-fluoro-3-[3-[(4-fluorophenyl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid?
The InChIKey is NWQBHRNFSATIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2N3O3/c1-15-24(21-12-18(28)10-11-22(21)30(15)14-23(32)33)25-19-4-2-3-5-20(19)26(34)31(29-25)13-16-6-8-17(27)9-7-16/h2-12H,13-14H2,1H3,(H,32,33).
What are the key properties of 2-[5-fluoro-3-[3-[(4-fluorophenyl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid?
2-[5-fluoro-3-[3-[(4-fluorophenyl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid has a molecular weight of 459.45 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-3-[3-[(4-fluorophenyl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 52918798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).