2-(2-methyl-1H-indol-3-yl)-4-(4-methylphenyl)-4-oxobutanoic acid

C20H19NO3 — CID 2988001

IUPAC2-(2-methyl-1H-indol-3-yl)-4-(4-methylphenyl)-4-oxobutanoic acid
SMILESCc1ccc(C(=O)CC(C(=O)O)c2c(C)[nH]c3ccccc23)cc1
InChIInChI=1S/C20H19NO3/c1-12-7-9-14(10-8-12)18(22)11-16(20(23)24)19-13(2)21-17-6-4-3-5-15(17)19/h3-10,16,21H,11H2,1-2H3,(H,23,24)
InChIKeyDTRLWEPPVCXYIH-UHFFFAOYSA-N
MW321.38 g/mol
LogP4.23
Rot. Bonds5

About 2-(2-methyl-1H-indol-3-yl)-4-(4-methylphenyl)-4-oxobutanoic acid

2-(2-methyl-1H-indol-3-yl)-4-(4-methylphenyl)-4-oxobutanoic acid (PubChem CID 2988001) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-(2-methyl-1H-indol-3-yl)-4-(4-methylphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(2-methyl-1H-indol-3-yl)-4-(4-methylphenyl)-4-oxobutanoic acid
PubChem CID2988001
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name2-(2-methyl-1H-indol-3-yl)-4-(4-methylphenyl)-4-oxobutanoic acid
SMILESCc1ccc(C(=O)CC(C(=O)O)c2c(C)[nH]c3ccccc23)cc1
InChIInChI=1S/C20H19NO3/c1-12-7-9-14(10-8-12)18(22)11-16(20(23)24)19-13(2)21-17-6-4-3-5-15(17)19/h3-10,16,21H,11H2,1-2H3,(H,23,24)
InChIKeyDTRLWEPPVCXYIH-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(2-methyl-1H-indol-3-yl)-4-(4-methylphenyl)-4-oxobutanoic acid
CID 7248245
(3R)-3-(2-methyl-1H-indol-3-yl)-1,3-diphenylpropan-1-one
CID 101252964
(2R)-2-(1H-indol-3-yl)-4-(4-methylphenyl)-4-oxobutanoic acid
CID 927890
(3R)-3-(2-methyl-1H-indol-3-yl)-1-[4-(trifluoromethyl)phenyl]butan-1-one
CID 101252974
(2S)-2-amino-3-(2-methyl-1H-indol-3-yl)hexanoic acid
CID 140944818
2-methoxy-2-(2-methyl-1H-indol-3-yl)acetic acid
CID 70231951
(4R)-4-(2-methyl-1H-indol-3-yl)-4-phenylbutan-2-one
CID 101252963
4-(2-methyl-1H-indol-3-yl)octan-2-one
CID 102114646
4-[dimethylamino-(2-methyl-1H-indol-3-yl)methyl]benzoic acid
CID 110453404
3-(4-methylphenyl)-1-phenylpentane-1,4-dione
CID 53348977
2-amino-2-(2-methyl-1H-indol-3-yl)acetamide
CID 116850760
5-(methylamino)-5-(2-methyl-1H-indol-3-yl)pentanoic acid
CID 116953123

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1H-indol-3-yl)-4-(4-methylphenyl)-4-oxobutanoic acid?
The IUPAC name of 2-(2-methyl-1H-indol-3-yl)-4-(4-methylphenyl)-4-oxobutanoic acid (CID 2988001) is 2-(2-methyl-1H-indol-3-yl)-4-(4-methylphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 2-(2-methyl-1H-indol-3-yl)-4-(4-methylphenyl)-4-oxobutanoic acid?
The canonical SMILES for 2-(2-methyl-1H-indol-3-yl)-4-(4-methylphenyl)-4-oxobutanoic acid is Cc1ccc(C(=O)CC(C(=O)O)c2c(C)[nH]c3ccccc23)cc1.
What is the InChIKey of 2-(2-methyl-1H-indol-3-yl)-4-(4-methylphenyl)-4-oxobutanoic acid?
The InChIKey is DTRLWEPPVCXYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-12-7-9-14(10-8-12)18(22)11-16(20(23)24)19-13(2)21-17-6-4-3-5-15(17)19/h3-10,16,21H,11H2,1-2H3,(H,23,24).
What are the key properties of 2-(2-methyl-1H-indol-3-yl)-4-(4-methylphenyl)-4-oxobutanoic acid?
2-(2-methyl-1H-indol-3-yl)-4-(4-methylphenyl)-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 2-(2-methyl-1H-indol-3-yl)-4-(4-methylphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 2988001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).