4-hydroxy-4-[4-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]-2-oxobut-3-enoic acid

C20H17NO5 — CID 75968597

IUPAC4-hydroxy-4-[4-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]-2-oxobut-3-enoic acid
SMILESCc1cccc(Cn2cc(C(O)=CC(=O)C(=O)O)c3c(O)cccc32)c1
InChIInChI=1S/C20H17NO5/c1-12-4-2-5-13(8-12)10-21-11-14(17(23)9-18(24)20(25)26)19-15(21)6-3-7-16(19)22/h2-9,11,22-23H,10H2,1H3,(H,25,26)
InChIKeyFRIZKWTWICRLSY-UHFFFAOYSA-N
MW351.36 g/mol
LogP3.26
Rot. Bonds5

About 4-hydroxy-4-[4-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]-2-oxobut-3-enoic acid

4-hydroxy-4-[4-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]-2-oxobut-3-enoic acid (PubChem CID 75968597) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is 4-hydroxy-4-[4-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name4-hydroxy-4-[4-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]-2-oxobut-3-enoic acid
PubChem CID75968597
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC Name4-hydroxy-4-[4-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]-2-oxobut-3-enoic acid
SMILESCc1cccc(Cn2cc(C(O)=CC(=O)C(=O)O)c3c(O)cccc32)c1
InChIInChI=1S/C20H17NO5/c1-12-4-2-5-13(8-12)10-21-11-14(17(23)9-18(24)20(25)26)19-15(21)6-3-7-16(19)22/h2-9,11,22-23H,10H2,1H3,(H,25,26)
InChIKeyFRIZKWTWICRLSY-UHFFFAOYSA-N
XLogP3.26
TPSA99.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 71592548
(Z)-4-hydroxy-4-[4-methoxy-1-[(2,3,4-trifluorophenyl)methyl]indol-3-yl]-2-oxobut-3-enoic acid
CID 25193236
(Z)-4-[1-[(4-fluorophenyl)methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 11695776
(4Z)-4-[[1-[(3,5-dimethylphenyl)methyl]-4-hydroxyindol-3-yl]-hydroxymethylidene]oxolane-2,3-dione
CID 52943299
ethyl (E)-4-(1-benzylindol-3-yl)-4-hydroxy-2-oxobut-3-enoate
CID 20846074
1-[(3-methylphenyl)methyl]benzimidazole-4-carboxylic acid
CID 115543177
1-benzyl-4-[(3-methylphenyl)methyl]pyrazine-2,3-dione
CID 22520187
4-bromo-1-[(3-methylphenyl)methyl]pyrrole-2-carboxylic acid
CID 114604151
9-[(3,5-dimethylphenyl)methyl]-5-hydroxycarbazole-4-carboxamide
CID 22739095
ethyl 4-[1-[(2,4-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate
CID 74405646
(E)-2-cyano-3-[1-[(3-methylphenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide
CID 1352689
N-methyl-1-[(3-methylphenyl)methyl]-2-oxo-N-phenylpyridine-3-carboxamide
CID 7598420

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[4-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]-2-oxobut-3-enoic acid?
The IUPAC name of 4-hydroxy-4-[4-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]-2-oxobut-3-enoic acid (CID 75968597) is 4-hydroxy-4-[4-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]-2-oxobut-3-enoic acid.
What is the SMILES notation for 4-hydroxy-4-[4-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]-2-oxobut-3-enoic acid?
The canonical SMILES for 4-hydroxy-4-[4-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]-2-oxobut-3-enoic acid is Cc1cccc(Cn2cc(C(O)=CC(=O)C(=O)O)c3c(O)cccc32)c1.
What is the InChIKey of 4-hydroxy-4-[4-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]-2-oxobut-3-enoic acid?
The InChIKey is FRIZKWTWICRLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO5/c1-12-4-2-5-13(8-12)10-21-11-14(17(23)9-18(24)20(25)26)19-15(21)6-3-7-16(19)22/h2-9,11,22-23H,10H2,1H3,(H,25,26).
What are the key properties of 4-hydroxy-4-[4-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]-2-oxobut-3-enoic acid?
4-hydroxy-4-[4-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]-2-oxobut-3-enoic acid has a molecular weight of 351.36 g/mol, XLogP of 3.26, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[4-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]-2-oxobut-3-enoic acid is sourced from PubChem (CID 75968597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).