3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

C24H21N3O4 — CID 2403406

IUPAC3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCc1ccc(-n2c(C)cc(C(=O)Cn3nc(C(=O)O)c4ccccc4c3=O)c2C)cc1
InChIInChI=1S/C24H21N3O4/c1-14-8-10-17(11-9-14)27-15(2)12-20(16(27)3)21(28)13-26-23(29)19-7-5-4-6-18(19)22(25-26)24(30)31/h4-12H,13H2,1-3H3,(H,30,31)
InChIKeySCSWZSUDDGNMLZ-UHFFFAOYSA-N
MW415.45 g/mol
LogP3.69
Rot. Bonds5

About 3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 2403406) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is 3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID2403406
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC Name3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCc1ccc(-n2c(C)cc(C(=O)Cn3nc(C(=O)O)c4ccccc4c3=O)c2C)cc1
InChIInChI=1S/C24H21N3O4/c1-14-8-10-17(11-9-14)27-15(2)12-20(16(27)3)21(28)13-26-23(29)19-7-5-4-6-18(19)22(25-26)24(30)31/h4-12H,13H2,1-3H3,(H,30,31)
InChIKeySCSWZSUDDGNMLZ-UHFFFAOYSA-N
XLogP3.69
TPSA94.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (CID 2403406) is 3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is Cc1ccc(-n2c(C)cc(C(=O)Cn3nc(C(=O)O)c4ccccc4c3=O)c2C)cc1.
What is the InChIKey of 3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is SCSWZSUDDGNMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4/c1-14-8-10-17(11-9-14)27-15(2)12-20(16(27)3)21(28)13-26-23(29)19-7-5-4-6-18(19)22(25-26)24(30)31/h4-12H,13H2,1-3H3,(H,30,31).
What are the key properties of 3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 415.45 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 2403406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).