2-[5-chloro-3-[3-[2-(4-chlorophenoxy)ethyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid

C27H21Cl2N3O4 — CID 59753850

IUPAC2-[5-chloro-3-[3-[2-(4-chlorophenoxy)ethyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid
SMILESCc1c(-c2nn(CCOc3ccc(Cl)cc3)c(=O)c3ccccc23)c2cc(Cl)ccc2n1CC(=O)O
InChIInChI=1S/C27H21Cl2N3O4/c1-16-25(22-14-18(29)8-11-23(22)31(16)15-24(33)34)26-20-4-2-3-5-21(20)27(35)32(30-26)12-13-36-19-9-6-17(28)7-10-19/h2-11,14H,12-13,15H2,1H3,(H,33,34)
InChIKeyJWMGFDIZFPPEGE-UHFFFAOYSA-N
MW522.39 g/mol
LogP5.80
Rot. Bonds7

About 2-[5-chloro-3-[3-[2-(4-chlorophenoxy)ethyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid

2-[5-chloro-3-[3-[2-(4-chlorophenoxy)ethyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid (PubChem CID 59753850) has the molecular formula C27H21Cl2N3O4 and a molecular weight of 522.39 g/mol. Its IUPAC name is 2-[5-chloro-3-[3-[2-(4-chlorophenoxy)ethyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-3-[3-[2-(4-chlorophenoxy)ethyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid
PubChem CID59753850
Molecular FormulaC27H21Cl2N3O4
Molecular Weight522.39 g/mol
Exact Mass521.09
IUPAC Name2-[5-chloro-3-[3-[2-(4-chlorophenoxy)ethyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid
SMILESCc1c(-c2nn(CCOc3ccc(Cl)cc3)c(=O)c3ccccc23)c2cc(Cl)ccc2n1CC(=O)O
InChIInChI=1S/C27H21Cl2N3O4/c1-16-25(22-14-18(29)8-11-23(22)31(16)15-24(33)34)26-20-4-2-3-5-21(20)27(35)32(30-26)12-13-36-19-9-6-17(28)7-10-19/h2-11,14H,12-13,15H2,1H3,(H,33,34)
InChIKeyJWMGFDIZFPPEGE-UHFFFAOYSA-N
XLogP5.80
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.39
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[5-chloro-3-[3-[2-(4-chlorophenoxy)ethyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-3-[3-[2-(4-chlorophenoxy)ethyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[5-chloro-3-[3-[2-(4-chlorophenoxy)ethyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid (CID 59753850) is 2-[5-chloro-3-[3-[2-(4-chlorophenoxy)ethyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-chloro-3-[3-[2-(4-chlorophenoxy)ethyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[5-chloro-3-[3-[2-(4-chlorophenoxy)ethyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid is Cc1c(-c2nn(CCOc3ccc(Cl)cc3)c(=O)c3ccccc23)c2cc(Cl)ccc2n1CC(=O)O.
What is the InChIKey of 2-[5-chloro-3-[3-[2-(4-chlorophenoxy)ethyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid?
The InChIKey is JWMGFDIZFPPEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2N3O4/c1-16-25(22-14-18(29)8-11-23(22)31(16)15-24(33)34)26-20-4-2-3-5-21(20)27(35)32(30-26)12-13-36-19-9-6-17(28)7-10-19/h2-11,14H,12-13,15H2,1H3,(H,33,34).
What are the key properties of 2-[5-chloro-3-[3-[2-(4-chlorophenoxy)ethyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid?
2-[5-chloro-3-[3-[2-(4-chlorophenoxy)ethyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid has a molecular weight of 522.39 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-3-[3-[2-(4-chlorophenoxy)ethyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 59753850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).