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

C19H14ClN3O3 — CID 67151302

IUPAC2-[5-chloro-2-methyl-3-(4-oxo-3H-phthalazin-1-yl)indol-1-yl]acetic acid
SMILESCc1c(-c2n[nH]c(=O)c3ccccc23)c2cc(Cl)ccc2n1CC(=O)O
InChIInChI=1S/C19H14ClN3O3/c1-10-17(18-12-4-2-3-5-13(12)19(26)22-21-18)14-8-11(20)6-7-15(14)23(10)9-16(24)25/h2-8H,9H2,1H3,(H,22,26)(H,24,25)
InChIKeyPTYGJCFDIYKJNY-UHFFFAOYSA-N
MW367.79 g/mol
LogP3.59
Rot. Bonds3

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

2-[5-chloro-2-methyl-3-(4-oxo-3H-phthalazin-1-yl)indol-1-yl]acetic acid (PubChem CID 67151302) has the molecular formula C19H14ClN3O3 and a molecular weight of 367.79 g/mol. Its IUPAC name is 2-[5-chloro-2-methyl-3-(4-oxo-3H-phthalazin-1-yl)indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-2-methyl-3-(4-oxo-3H-phthalazin-1-yl)indol-1-yl]acetic acid
PubChem CID67151302
Molecular FormulaC19H14ClN3O3
Molecular Weight367.79 g/mol
Exact Mass367.07
IUPAC Name2-[5-chloro-2-methyl-3-(4-oxo-3H-phthalazin-1-yl)indol-1-yl]acetic acid
SMILESCc1c(-c2n[nH]c(=O)c3ccccc23)c2cc(Cl)ccc2n1CC(=O)O
InChIInChI=1S/C19H14ClN3O3/c1-10-17(18-12-4-2-3-5-13(12)19(26)22-21-18)14-8-11(20)6-7-15(14)23(10)9-16(24)25/h2-8H,9H2,1H3,(H,22,26)(H,24,25)
InChIKeyPTYGJCFDIYKJNY-UHFFFAOYSA-N
XLogP3.59
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.79
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-chloro-7-fluoro-2-methyl-3-(4-oxo-3H-phthalazin-1-yl)indol-1-yl]acetic acid
CID 67150887
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-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-3-[3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid
CID 52918675
6-chloro-4-phenyl-2H-phthalazin-1-one
CID 134109277
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-[3-(4-oxo-3H-phthalazin-1-yl)indol-1-yl]acetic acid
CID 67316971
4-(3,5-dichlorophenyl)-2H-phthalazin-1-one
CID 2824608
2-[5-chloro-2-methyl-3-[naphthalen-1-yl(sulfino)amino]indol-1-yl]acetic acid
CID 69399453
2-[5-methoxy-2-methyl-3-(6-oxo-1H-pyridazin-3-yl)indol-1-yl]acetic acid
CID 67150911

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-methyl-3-(4-oxo-3H-phthalazin-1-yl)indol-1-yl]acetic acid?
The IUPAC name of 2-[5-chloro-2-methyl-3-(4-oxo-3H-phthalazin-1-yl)indol-1-yl]acetic acid (CID 67151302) is 2-[5-chloro-2-methyl-3-(4-oxo-3H-phthalazin-1-yl)indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-chloro-2-methyl-3-(4-oxo-3H-phthalazin-1-yl)indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-chloro-2-methyl-3-(4-oxo-3H-phthalazin-1-yl)indol-1-yl]acetic acid is Cc1c(-c2n[nH]c(=O)c3ccccc23)c2cc(Cl)ccc2n1CC(=O)O.
What is the InChIKey of 2-[5-chloro-2-methyl-3-(4-oxo-3H-phthalazin-1-yl)indol-1-yl]acetic acid?
The InChIKey is PTYGJCFDIYKJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O3/c1-10-17(18-12-4-2-3-5-13(12)19(26)22-21-18)14-8-11(20)6-7-15(14)23(10)9-16(24)25/h2-8H,9H2,1H3,(H,22,26)(H,24,25).
What are the key properties of 2-[5-chloro-2-methyl-3-(4-oxo-3H-phthalazin-1-yl)indol-1-yl]acetic acid?
2-[5-chloro-2-methyl-3-(4-oxo-3H-phthalazin-1-yl)indol-1-yl]acetic acid has a molecular weight of 367.79 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-methyl-3-(4-oxo-3H-phthalazin-1-yl)indol-1-yl]acetic acid is sourced from PubChem (CID 67151302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).