2-[5-chloro-2-methyl-3-(4-oxo-3-propan-2-ylphthalazin-1-yl)indol-1-yl]acetic acid

C22H20ClN3O3 — CID 52918676

IUPAC2-[5-chloro-2-methyl-3-(4-oxo-3-propan-2-ylphthalazin-1-yl)indol-1-yl]acetic acid
SMILESCc1c(-c2nn(C(C)C)c(=O)c3ccccc23)c2cc(Cl)ccc2n1CC(=O)O
InChIInChI=1S/C22H20ClN3O3/c1-12(2)26-22(29)16-7-5-4-6-15(16)21(24-26)20-13(3)25(11-19(27)28)18-9-8-14(23)10-17(18)20/h4-10,12H,11H2,1-3H3,(H,27,28)
InChIKeyRJWAIVUVCHKTNX-UHFFFAOYSA-N
MW409.87 g/mol
LogP4.65
Rot. Bonds4

About 2-[5-chloro-2-methyl-3-(4-oxo-3-propan-2-ylphthalazin-1-yl)indol-1-yl]acetic acid

2-[5-chloro-2-methyl-3-(4-oxo-3-propan-2-ylphthalazin-1-yl)indol-1-yl]acetic acid (PubChem CID 52918676) has the molecular formula C22H20ClN3O3 and a molecular weight of 409.87 g/mol. Its IUPAC name is 2-[5-chloro-2-methyl-3-(4-oxo-3-propan-2-ylphthalazin-1-yl)indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-2-methyl-3-(4-oxo-3-propan-2-ylphthalazin-1-yl)indol-1-yl]acetic acid
PubChem CID52918676
Molecular FormulaC22H20ClN3O3
Molecular Weight409.87 g/mol
Exact Mass409.12
IUPAC Name2-[5-chloro-2-methyl-3-(4-oxo-3-propan-2-ylphthalazin-1-yl)indol-1-yl]acetic acid
SMILESCc1c(-c2nn(C(C)C)c(=O)c3ccccc23)c2cc(Cl)ccc2n1CC(=O)O
InChIInChI=1S/C22H20ClN3O3/c1-12(2)26-22(29)16-7-5-4-6-15(16)21(24-26)20-13(3)25(11-19(27)28)18-9-8-14(23)10-17(18)20/h4-10,12H,11H2,1-3H3,(H,27,28)
InChIKeyRJWAIVUVCHKTNX-UHFFFAOYSA-N
XLogP4.65
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-chloro-2-methyl-3-[4-oxo-3-[(2,4,5-trifluorophenyl)methyl]phthalazin-1-yl]indol-1-yl]acetic acid
CID 52919793
2-[5-chloro-3-[3-[(2,5-difluorophenyl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid
CID 52919674
2-[5-chloro-2-methyl-3-(4-oxo-3H-phthalazin-1-yl)indol-1-yl]acetic acid
CID 67151302
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-7-fluoro-2-methyl-3-(4-oxo-3H-phthalazin-1-yl)indol-1-yl]acetic acid
CID 67150887
tert-butyl 2-[3-(3-benzyl-4-oxophthalazin-1-yl)-2,5-dimethylindol-1-yl]acetate
CID 67150691
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
[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
2-[5-chloro-2-methyl-3-[naphthalen-1-yl(sulfino)amino]indol-1-yl]acetic acid
CID 69399453
2-[3-(6-chloro-1-oxo-2H-thiochromen-4-yl)-5-fluoro-2-methylindol-1-yl]acetic acid
CID 145445866
tert-butyl 2-[3-[3-(2-ethyl-2-hydroxybutyl)-4-oxophthalazin-1-yl]-5-fluoro-2-methylindol-1-yl]acetate
CID 67150932

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-methyl-3-(4-oxo-3-propan-2-ylphthalazin-1-yl)indol-1-yl]acetic acid?
The IUPAC name of 2-[5-chloro-2-methyl-3-(4-oxo-3-propan-2-ylphthalazin-1-yl)indol-1-yl]acetic acid (CID 52918676) is 2-[5-chloro-2-methyl-3-(4-oxo-3-propan-2-ylphthalazin-1-yl)indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-chloro-2-methyl-3-(4-oxo-3-propan-2-ylphthalazin-1-yl)indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-chloro-2-methyl-3-(4-oxo-3-propan-2-ylphthalazin-1-yl)indol-1-yl]acetic acid is Cc1c(-c2nn(C(C)C)c(=O)c3ccccc23)c2cc(Cl)ccc2n1CC(=O)O.
What is the InChIKey of 2-[5-chloro-2-methyl-3-(4-oxo-3-propan-2-ylphthalazin-1-yl)indol-1-yl]acetic acid?
The InChIKey is RJWAIVUVCHKTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3/c1-12(2)26-22(29)16-7-5-4-6-15(16)21(24-26)20-13(3)25(11-19(27)28)18-9-8-14(23)10-17(18)20/h4-10,12H,11H2,1-3H3,(H,27,28).
What are the key properties of 2-[5-chloro-2-methyl-3-(4-oxo-3-propan-2-ylphthalazin-1-yl)indol-1-yl]acetic acid?
2-[5-chloro-2-methyl-3-(4-oxo-3-propan-2-ylphthalazin-1-yl)indol-1-yl]acetic acid has a molecular weight of 409.87 g/mol, XLogP of 4.65, 4 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-propan-2-ylphthalazin-1-yl)indol-1-yl]acetic acid is sourced from PubChem (CID 52918676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).