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

C26H18ClF2N3O3 — CID 52919674

IUPAC2-[5-chloro-3-[3-[(2,5-difluorophenyl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid
SMILESCc1c(-c2nn(Cc3cc(F)ccc3F)c(=O)c3ccccc23)c2cc(Cl)ccc2n1CC(=O)O
InChIInChI=1S/C26H18ClF2N3O3/c1-14-24(20-11-16(27)6-9-22(20)31(14)13-23(33)34)25-18-4-2-3-5-19(18)26(35)32(30-25)12-15-10-17(28)7-8-21(15)29/h2-11H,12-13H2,1H3,(H,33,34)
InChIKeyOXXFAPXXTCGLLZ-UHFFFAOYSA-N
MW493.90 g/mol
LogP5.39
Rot. Bonds5

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

2-[5-chloro-3-[3-[(2,5-difluorophenyl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid (PubChem CID 52919674) has the molecular formula C26H18ClF2N3O3 and a molecular weight of 493.90 g/mol. Its IUPAC name is 2-[5-chloro-3-[3-[(2,5-difluorophenyl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-3-[3-[(2,5-difluorophenyl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid
PubChem CID52919674
Molecular FormulaC26H18ClF2N3O3
Molecular Weight493.90 g/mol
Exact Mass493.10
IUPAC Name2-[5-chloro-3-[3-[(2,5-difluorophenyl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid
SMILESCc1c(-c2nn(Cc3cc(F)ccc3F)c(=O)c3ccccc23)c2cc(Cl)ccc2n1CC(=O)O
InChIInChI=1S/C26H18ClF2N3O3/c1-14-24(20-11-16(27)6-9-22(20)31(14)13-23(33)34)25-18-4-2-3-5-19(18)26(35)32(30-25)12-15-10-17(28)7-8-21(15)29/h2-11H,12-13H2,1H3,(H,33,34)
InChIKeyOXXFAPXXTCGLLZ-UHFFFAOYSA-N
XLogP5.39
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.90
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-3-[3-[(2,5-difluorophenyl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[5-chloro-3-[3-[(2,5-difluorophenyl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid (CID 52919674) is 2-[5-chloro-3-[3-[(2,5-difluorophenyl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-chloro-3-[3-[(2,5-difluorophenyl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[5-chloro-3-[3-[(2,5-difluorophenyl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid is Cc1c(-c2nn(Cc3cc(F)ccc3F)c(=O)c3ccccc23)c2cc(Cl)ccc2n1CC(=O)O.
What is the InChIKey of 2-[5-chloro-3-[3-[(2,5-difluorophenyl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid?
The InChIKey is OXXFAPXXTCGLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClF2N3O3/c1-14-24(20-11-16(27)6-9-22(20)31(14)13-23(33)34)25-18-4-2-3-5-19(18)26(35)32(30-25)12-15-10-17(28)7-8-21(15)29/h2-11H,12-13H2,1H3,(H,33,34).
What are the key properties of 2-[5-chloro-3-[3-[(2,5-difluorophenyl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid?
2-[5-chloro-3-[3-[(2,5-difluorophenyl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid has a molecular weight of 493.90 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-3-[3-[(2,5-difluorophenyl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 52919674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).