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

C26H17ClF3N3O3 — CID 52919793

IUPAC2-[5-chloro-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(Cl)ccc2n1CC(=O)O
InChIInChI=1S/C26H17ClF3N3O3/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)
InChIKeyDEBNCAZDKFSVGA-UHFFFAOYSA-N
MW511.89 g/mol
LogP5.53
Rot. Bonds5

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

2-[5-chloro-2-methyl-3-[4-oxo-3-[(2,4,5-trifluorophenyl)methyl]phthalazin-1-yl]indol-1-yl]acetic acid (PubChem CID 52919793) has the molecular formula C26H17ClF3N3O3 and a molecular weight of 511.89 g/mol. Its IUPAC name is 2-[5-chloro-2-methyl-3-[4-oxo-3-[(2,4,5-trifluorophenyl)methyl]phthalazin-1-yl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-2-methyl-3-[4-oxo-3-[(2,4,5-trifluorophenyl)methyl]phthalazin-1-yl]indol-1-yl]acetic acid
PubChem CID52919793
Molecular FormulaC26H17ClF3N3O3
Molecular Weight511.89 g/mol
Exact Mass511.09
IUPAC Name2-[5-chloro-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(Cl)ccc2n1CC(=O)O
InChIInChI=1S/C26H17ClF3N3O3/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)
InChIKeyDEBNCAZDKFSVGA-UHFFFAOYSA-N
XLogP5.53
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.89
LogP ≤ 55.53
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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Related Compounds

2-[5-chloro-3-[3-[(2,5-difluorophenyl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid
CID 52919674
2-[5-chloro-3-[3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid
CID 52918675
2-[5-chloro-2-methyl-3-(4-oxo-3-propan-2-ylphthalazin-1-yl)indol-1-yl]acetic acid
CID 52918676
2-[5-chloro-2-methyl-3-(4-oxo-3H-phthalazin-1-yl)indol-1-yl]acetic acid
CID 67151302
[2-[5-chloro-3-[3-[(2,6-difluorophenyl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetyl] 2-[5-chloro-2-methyl-3-[4-oxo-3-[[4-(trifluoromethoxy)phenyl]methyl]phthalazin-1-yl]indol-1-yl]acetate
CID 123466956
tert-butyl 2-[3-(3-benzyl-4-oxophthalazin-1-yl)-2,5-dimethylindol-1-yl]acetate
CID 67150691
2-[5-chloro-7-fluoro-2-methyl-3-(4-oxo-3H-phthalazin-1-yl)indol-1-yl]acetic acid
CID 67150887
[2-[5-fluoro-2-methyl-3-[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]indol-1-yl]acetate
CID 123427107
tert-butyl 2-[3-[3-(2-ethyl-2-hydroxybutyl)-4-oxophthalazin-1-yl]-5-fluoro-2-methylindol-1-yl]acetate
CID 67150932
1-(carboxymethyl)-3-(4-chlorophenyl)-2-methylindole-5-carboxylic acid
CID 174484175
2-(6-chloro-2-oxo-4-phenylquinazolin-1-yl)acetic acid
CID 45030979
3-[(5-chloro-2-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxylic acid
CID 16611101

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-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-chloro-2-methyl-3-[4-oxo-3-[(2,4,5-trifluorophenyl)methyl]phthalazin-1-yl]indol-1-yl]acetic acid (CID 52919793) is 2-[5-chloro-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-chloro-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-chloro-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(Cl)ccc2n1CC(=O)O.
What is the InChIKey of 2-[5-chloro-2-methyl-3-[4-oxo-3-[(2,4,5-trifluorophenyl)methyl]phthalazin-1-yl]indol-1-yl]acetic acid?
The InChIKey is DEBNCAZDKFSVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClF3N3O3/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-chloro-2-methyl-3-[4-oxo-3-[(2,4,5-trifluorophenyl)methyl]phthalazin-1-yl]indol-1-yl]acetic acid?
2-[5-chloro-2-methyl-3-[4-oxo-3-[(2,4,5-trifluorophenyl)methyl]phthalazin-1-yl]indol-1-yl]acetic acid has a molecular weight of 511.89 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-methyl-3-[4-oxo-3-[(2,4,5-trifluorophenyl)methyl]phthalazin-1-yl]indol-1-yl]acetic acid is sourced from PubChem (CID 52919793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).