4-[2-(4-methylphenyl)-4-oxo-6,7-dihydro-5H-indol-1-yl]benzoic acid

C22H19NO3 — CID 675492

IUPAC4-[2-(4-methylphenyl)-4-oxo-6,7-dihydro-5H-indol-1-yl]benzoic acid
SMILESCc1ccc(-c2cc3c(n2-c2ccc(C(=O)O)cc2)CCCC3=O)cc1
InChIInChI=1S/C22H19NO3/c1-14-5-7-15(8-6-14)20-13-18-19(3-2-4-21(18)24)23(20)17-11-9-16(10-12-17)22(25)26/h5-13H,2-4H2,1H3,(H,25,26)
InChIKeySSGWQAXKKPMMED-UHFFFAOYSA-N
MW345.40 g/mol
LogP4.67
Rot. Bonds3

About 4-[2-(4-methylphenyl)-4-oxo-6,7-dihydro-5H-indol-1-yl]benzoic acid

4-[2-(4-methylphenyl)-4-oxo-6,7-dihydro-5H-indol-1-yl]benzoic acid (PubChem CID 675492) has the molecular formula C22H19NO3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 4-[2-(4-methylphenyl)-4-oxo-6,7-dihydro-5H-indol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-(4-methylphenyl)-4-oxo-6,7-dihydro-5H-indol-1-yl]benzoic acid
PubChem CID675492
Molecular FormulaC22H19NO3
Molecular Weight345.40 g/mol
Exact Mass345.14
IUPAC Name4-[2-(4-methylphenyl)-4-oxo-6,7-dihydro-5H-indol-1-yl]benzoic acid
SMILESCc1ccc(-c2cc3c(n2-c2ccc(C(=O)O)cc2)CCCC3=O)cc1
InChIInChI=1S/C22H19NO3/c1-14-5-7-15(8-6-14)20-13-18-19(3-2-4-21(18)24)23(20)17-11-9-16(10-12-17)22(25)26/h5-13H,2-4H2,1H3,(H,25,26)
InChIKeySSGWQAXKKPMMED-UHFFFAOYSA-N
XLogP4.67
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylphenyl)-4-oxo-6,7-dihydro-5H-indol-1-yl]benzoic acid?
The IUPAC name of 4-[2-(4-methylphenyl)-4-oxo-6,7-dihydro-5H-indol-1-yl]benzoic acid (CID 675492) is 4-[2-(4-methylphenyl)-4-oxo-6,7-dihydro-5H-indol-1-yl]benzoic acid.
What is the SMILES notation for 4-[2-(4-methylphenyl)-4-oxo-6,7-dihydro-5H-indol-1-yl]benzoic acid?
The canonical SMILES for 4-[2-(4-methylphenyl)-4-oxo-6,7-dihydro-5H-indol-1-yl]benzoic acid is Cc1ccc(-c2cc3c(n2-c2ccc(C(=O)O)cc2)CCCC3=O)cc1.
What is the InChIKey of 4-[2-(4-methylphenyl)-4-oxo-6,7-dihydro-5H-indol-1-yl]benzoic acid?
The InChIKey is SSGWQAXKKPMMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO3/c1-14-5-7-15(8-6-14)20-13-18-19(3-2-4-21(18)24)23(20)17-11-9-16(10-12-17)22(25)26/h5-13H,2-4H2,1H3,(H,25,26).
What are the key properties of 4-[2-(4-methylphenyl)-4-oxo-6,7-dihydro-5H-indol-1-yl]benzoic acid?
4-[2-(4-methylphenyl)-4-oxo-6,7-dihydro-5H-indol-1-yl]benzoic acid has a molecular weight of 345.40 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylphenyl)-4-oxo-6,7-dihydro-5H-indol-1-yl]benzoic acid is sourced from PubChem (CID 675492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).