2-[5-fluoro-2-methyl-3-[4-oxo-3-[(2,4,5-trifluorophenyl)methyl]phthalazin-1-yl]indol-1-yl]acetic acid

C26H17F4N3O3 — CID 52919794

IUPAC2-[5-fluoro-2-methyl-3-[4-oxo-3-[(2,4,5-trifluorophenyl)methyl]phthalazin-1-yl]indol-1-yl]acetic acid
SMILESCc1c(-c2nn(Cc3cc(F)c(F)cc3F)c(=O)c3ccccc23)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C26H17F4N3O3/c1-13-24(18-9-15(27)6-7-22(18)32(13)12-23(34)35)25-16-4-2-3-5-17(16)26(36)33(31-25)11-14-8-20(29)21(30)10-19(14)28/h2-10H,11-12H2,1H3,(H,34,35)
InChIKeyGIHFIRLOBZKPHE-UHFFFAOYSA-N
MW495.43 g/mol
LogP5.02
Rot. Bonds5

About 2-[5-fluoro-2-methyl-3-[4-oxo-3-[(2,4,5-trifluorophenyl)methyl]phthalazin-1-yl]indol-1-yl]acetic acid

2-[5-fluoro-2-methyl-3-[4-oxo-3-[(2,4,5-trifluorophenyl)methyl]phthalazin-1-yl]indol-1-yl]acetic acid (PubChem CID 52919794) has the molecular formula C26H17F4N3O3 and a molecular weight of 495.43 g/mol. Its IUPAC name is 2-[5-fluoro-2-methyl-3-[4-oxo-3-[(2,4,5-trifluorophenyl)methyl]phthalazin-1-yl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-methyl-3-[4-oxo-3-[(2,4,5-trifluorophenyl)methyl]phthalazin-1-yl]indol-1-yl]acetic acid
PubChem CID52919794
Molecular FormulaC26H17F4N3O3
Molecular Weight495.43 g/mol
Exact Mass495.12
IUPAC Name2-[5-fluoro-2-methyl-3-[4-oxo-3-[(2,4,5-trifluorophenyl)methyl]phthalazin-1-yl]indol-1-yl]acetic acid
SMILESCc1c(-c2nn(Cc3cc(F)c(F)cc3F)c(=O)c3ccccc23)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C26H17F4N3O3/c1-13-24(18-9-15(27)6-7-22(18)32(13)12-23(34)35)25-16-4-2-3-5-17(16)26(36)33(31-25)11-14-8-20(29)21(30)10-19(14)28/h2-10H,11-12H2,1H3,(H,34,35)
InChIKeyGIHFIRLOBZKPHE-UHFFFAOYSA-N
XLogP5.02
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.43
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-methyl-3-[4-oxo-3-[(2,4,5-trifluorophenyl)methyl]phthalazin-1-yl]indol-1-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-2-methyl-3-[4-oxo-3-[(2,4,5-trifluorophenyl)methyl]phthalazin-1-yl]indol-1-yl]acetic acid (CID 52919794) is 2-[5-fluoro-2-methyl-3-[4-oxo-3-[(2,4,5-trifluorophenyl)methyl]phthalazin-1-yl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-2-methyl-3-[4-oxo-3-[(2,4,5-trifluorophenyl)methyl]phthalazin-1-yl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-2-methyl-3-[4-oxo-3-[(2,4,5-trifluorophenyl)methyl]phthalazin-1-yl]indol-1-yl]acetic acid is Cc1c(-c2nn(Cc3cc(F)c(F)cc3F)c(=O)c3ccccc23)c2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[5-fluoro-2-methyl-3-[4-oxo-3-[(2,4,5-trifluorophenyl)methyl]phthalazin-1-yl]indol-1-yl]acetic acid?
The InChIKey is GIHFIRLOBZKPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F4N3O3/c1-13-24(18-9-15(27)6-7-22(18)32(13)12-23(34)35)25-16-4-2-3-5-17(16)26(36)33(31-25)11-14-8-20(29)21(30)10-19(14)28/h2-10H,11-12H2,1H3,(H,34,35).
What are the key properties of 2-[5-fluoro-2-methyl-3-[4-oxo-3-[(2,4,5-trifluorophenyl)methyl]phthalazin-1-yl]indol-1-yl]acetic acid?
2-[5-fluoro-2-methyl-3-[4-oxo-3-[(2,4,5-trifluorophenyl)methyl]phthalazin-1-yl]indol-1-yl]acetic acid has a molecular weight of 495.43 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-methyl-3-[4-oxo-3-[(2,4,5-trifluorophenyl)methyl]phthalazin-1-yl]indol-1-yl]acetic acid is sourced from PubChem (CID 52919794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).