4-[1-[(4-methylphenyl)methyl]indol-3-yl]-2,4-dioxobutanoic acid

C20H17NO4 — CID 73292047

IUPAC4-[1-[(4-methylphenyl)methyl]indol-3-yl]-2,4-dioxobutanoic acid
SMILESCc1ccc(Cn2cc(C(=O)CC(=O)C(=O)O)c3ccccc32)cc1
InChIInChI=1S/C20H17NO4/c1-13-6-8-14(9-7-13)11-21-12-16(15-4-2-3-5-17(15)21)18(22)10-19(23)20(24)25/h2-9,12H,10-11H2,1H3,(H,24,25)
InChIKeyYURLYFLCNLSURS-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.22
Rot. Bonds6

About 4-[1-[(4-methylphenyl)methyl]indol-3-yl]-2,4-dioxobutanoic acid

4-[1-[(4-methylphenyl)methyl]indol-3-yl]-2,4-dioxobutanoic acid (PubChem CID 73292047) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is 4-[1-[(4-methylphenyl)methyl]indol-3-yl]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[1-[(4-methylphenyl)methyl]indol-3-yl]-2,4-dioxobutanoic acid
PubChem CID73292047
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Name4-[1-[(4-methylphenyl)methyl]indol-3-yl]-2,4-dioxobutanoic acid
SMILESCc1ccc(Cn2cc(C(=O)CC(=O)C(=O)O)c3ccccc32)cc1
InChIInChI=1S/C20H17NO4/c1-13-6-8-14(9-7-13)11-21-12-16(15-4-2-3-5-17(15)21)18(22)10-19(23)20(24)25/h2-9,12H,10-11H2,1H3,(H,24,25)
InChIKeyYURLYFLCNLSURS-UHFFFAOYSA-N
XLogP3.22
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[1-[(4-fluorophenyl)methyl]indol-3-yl]propan-1-one
CID 955251
1-[(4-methylphenyl)methyl]-N-(1-methylpiperidin-4-yl)indole-3-carboxamide
CID 177344342
4-[(3-propanoylindol-1-yl)methyl]benzonitrile
CID 955249
(2S)-2-(methylamino)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanoic acid
CID 68812969
3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(2-phenylethyl)propanamide
CID 4247196
1-[[4-(difluoromethoxy)phenyl]methyl]-N-(4-methylphenyl)sulfonylindole-3-carboxamide
CID 175472714
1-benzyl-N-propylindole-3-carboxamide
CID 24654500
methyl 1-[(4-bromophenyl)methyl]indole-3-carboxylate
CID 973154
N-[2-(4-chloro-3-fluorophenyl)ethyl]-1-[(4-methylphenyl)methyl]indole-3-carboxamide
CID 166984638
1-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]butan-1-one
CID 3579948
4-[(3-acetyl-4-oxoquinolin-1-yl)methyl]benzoic acid
CID 122188097
1-benzyl-N-prop-2-ynylindole-3-carboxamide
CID 32985636

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-methylphenyl)methyl]indol-3-yl]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[1-[(4-methylphenyl)methyl]indol-3-yl]-2,4-dioxobutanoic acid (CID 73292047) is 4-[1-[(4-methylphenyl)methyl]indol-3-yl]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[1-[(4-methylphenyl)methyl]indol-3-yl]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[1-[(4-methylphenyl)methyl]indol-3-yl]-2,4-dioxobutanoic acid is Cc1ccc(Cn2cc(C(=O)CC(=O)C(=O)O)c3ccccc32)cc1.
What is the InChIKey of 4-[1-[(4-methylphenyl)methyl]indol-3-yl]-2,4-dioxobutanoic acid?
The InChIKey is YURLYFLCNLSURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4/c1-13-6-8-14(9-7-13)11-21-12-16(15-4-2-3-5-17(15)21)18(22)10-19(23)20(24)25/h2-9,12H,10-11H2,1H3,(H,24,25).
What are the key properties of 4-[1-[(4-methylphenyl)methyl]indol-3-yl]-2,4-dioxobutanoic acid?
4-[1-[(4-methylphenyl)methyl]indol-3-yl]-2,4-dioxobutanoic acid has a molecular weight of 335.36 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-methylphenyl)methyl]indol-3-yl]-2,4-dioxobutanoic acid is sourced from PubChem (CID 73292047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).