4-(2,5-dimethylphenyl)-2-(1H-indol-3-yl)-4-oxobutanoic acid

C20H19NO3 — CID 13077495

IUPAC4-(2,5-dimethylphenyl)-2-(1H-indol-3-yl)-4-oxobutanoic acid
SMILESCc1ccc(C)c(C(=O)CC(C(=O)O)c2c[nH]c3ccccc23)c1
InChIInChI=1S/C20H19NO3/c1-12-7-8-13(2)15(9-12)19(22)10-16(20(23)24)17-11-21-18-6-4-3-5-14(17)18/h3-9,11,16,21H,10H2,1-2H3,(H,23,24)
InChIKeyVGLRSRLNQTVXRL-UHFFFAOYSA-N
MW321.38 g/mol
LogP4.23
Rot. Bonds5

About 4-(2,5-dimethylphenyl)-2-(1H-indol-3-yl)-4-oxobutanoic acid

4-(2,5-dimethylphenyl)-2-(1H-indol-3-yl)-4-oxobutanoic acid (PubChem CID 13077495) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 4-(2,5-dimethylphenyl)-2-(1H-indol-3-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2,5-dimethylphenyl)-2-(1H-indol-3-yl)-4-oxobutanoic acid
PubChem CID13077495
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name4-(2,5-dimethylphenyl)-2-(1H-indol-3-yl)-4-oxobutanoic acid
SMILESCc1ccc(C)c(C(=O)CC(C(=O)O)c2c[nH]c3ccccc23)c1
InChIInChI=1S/C20H19NO3/c1-12-7-8-13(2)15(9-12)19(22)10-16(20(23)24)17-11-21-18-6-4-3-5-14(17)18/h3-9,11,16,21H,10H2,1-2H3,(H,23,24)
InChIKeyVGLRSRLNQTVXRL-UHFFFAOYSA-N
XLogP4.23
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(1H-indol-3-yl)-4-(4-methylphenyl)-4-oxobutanoic acid
CID 927890
2-(1H-indol-3-yl)butanedioic acid
CID 588708
4-(2,4-dimethylphenyl)-2-(6-fluoro-1H-indol-3-yl)-4-oxobutanoic acid
CID 147786619
2-(1H-indol-3-yl)-4-methylpentanoic acid
CID 83644825
2-(1H-indol-3-yl)-4-(3-methoxyphenyl)-4-oxobutanoic acid
CID 129234967
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 2556581
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212497
4-(4-cyclohexylphenyl)-2-(5-methyl-1H-indol-3-yl)-4-oxobutanoic acid
CID 129225134
5-cyclohexyl-2-(1H-indol-3-yl)-4-oxopentanoic acid
CID 175403054
(3R)-3-(6-methyl-1H-indol-3-yl)-1-phenylbutan-1-one
CID 71519294
(2S)-4-(4-bromophenyl)imino-2-(1H-indol-3-yl)-4-phenylbutanoic acid
CID 1378766
(4Z)-4-(carbamothioylhydrazinylidene)-2-(1H-indol-3-yl)-4-phenylbutanoic acid
CID 122197311

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylphenyl)-2-(1H-indol-3-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(2,5-dimethylphenyl)-2-(1H-indol-3-yl)-4-oxobutanoic acid (CID 13077495) is 4-(2,5-dimethylphenyl)-2-(1H-indol-3-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2,5-dimethylphenyl)-2-(1H-indol-3-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(2,5-dimethylphenyl)-2-(1H-indol-3-yl)-4-oxobutanoic acid is Cc1ccc(C)c(C(=O)CC(C(=O)O)c2c[nH]c3ccccc23)c1.
What is the InChIKey of 4-(2,5-dimethylphenyl)-2-(1H-indol-3-yl)-4-oxobutanoic acid?
The InChIKey is VGLRSRLNQTVXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-12-7-8-13(2)15(9-12)19(22)10-16(20(23)24)17-11-21-18-6-4-3-5-14(17)18/h3-9,11,16,21H,10H2,1-2H3,(H,23,24).
What are the key properties of 4-(2,5-dimethylphenyl)-2-(1H-indol-3-yl)-4-oxobutanoic acid?
4-(2,5-dimethylphenyl)-2-(1H-indol-3-yl)-4-oxobutanoic acid has a molecular weight of 321.38 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylphenyl)-2-(1H-indol-3-yl)-4-oxobutanoic acid is sourced from PubChem (CID 13077495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).