2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(4-methoxyphenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid

C24H27N3O4 — CID 162370861

IUPAC2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(4-methoxyphenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid
SMILESCOc1ccc(-c2c(-c3c(C)n[nH]c3C)c3c(n2CC(=O)O)CC(C)(C)CC3=O)cc1
InChIInChI=1S/C24H27N3O4/c1-13-20(14(2)26-25-13)22-21-17(10-24(3,4)11-18(21)28)27(12-19(29)30)23(22)15-6-8-16(31-5)9-7-15/h6-9H,10-12H2,1-5H3,(H,25,26)(H,29,30)
InChIKeyQBUKPULYXDUGRC-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.41
Rot. Bonds5

About 2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(4-methoxyphenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid

2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(4-methoxyphenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid (PubChem CID 162370861) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(4-methoxyphenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(4-methoxyphenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid
PubChem CID162370861
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(4-methoxyphenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid
SMILESCOc1ccc(-c2c(-c3c(C)n[nH]c3C)c3c(n2CC(=O)O)CC(C)(C)CC3=O)cc1
InChIInChI=1S/C24H27N3O4/c1-13-20(14(2)26-25-13)22-21-17(10-24(3,4)11-18(21)28)27(12-19(29)30)23(22)15-6-8-16(31-5)9-7-15/h6-9H,10-12H2,1-5H3,(H,25,26)(H,29,30)
InChIKeyQBUKPULYXDUGRC-UHFFFAOYSA-N
XLogP4.41
TPSA97.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_O(1)', 'substructure': 'N/A'}

Analyze 2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(4-methoxyphenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-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-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(4-methoxyphenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid?
The IUPAC name of 2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(4-methoxyphenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid (CID 162370861) is 2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(4-methoxyphenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(4-methoxyphenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(4-methoxyphenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid is COc1ccc(-c2c(-c3c(C)n[nH]c3C)c3c(n2CC(=O)O)CC(C)(C)CC3=O)cc1.
What is the InChIKey of 2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(4-methoxyphenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid?
The InChIKey is QBUKPULYXDUGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-13-20(14(2)26-25-13)22-21-17(10-24(3,4)11-18(21)28)27(12-19(29)30)23(22)15-6-8-16(31-5)9-7-15/h6-9H,10-12H2,1-5H3,(H,25,26)(H,29,30).
What are the key properties of 2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(4-methoxyphenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid?
2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(4-methoxyphenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid has a molecular weight of 421.50 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(4-methoxyphenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid is sourced from PubChem (CID 162370861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).