2-[4-(carboxymethyl)-5-hydroxy-2-methylphenyl]acetic acid;5-methyl-1H-indole-2,3-dione

C20H19NO7 — CID 157361158

IUPAC2-[4-(carboxymethyl)-5-hydroxy-2-methylphenyl]acetic acid;5-methyl-1H-indole-2,3-dione
SMILESCc1cc(CC(=O)O)c(O)cc1CC(=O)O.Cc1ccc2c(c1)C(=O)C(=O)N2
InChIInChI=1S/C11H12O5.C9H7NO2/c1-6-2-8(5-11(15)16)9(12)3-7(6)4-10(13)14;1-5-2-3-7-6(4-5)8(11)9(12)10-7/h2-3,12H,4-5H2,1H3,(H,13,14)(H,15,16);2-4H,1H3,(H,10,11,12)
InChIKeyBIQQGLYZLMTDEB-UHFFFAOYSA-N
MW385.37 g/mol
LogP2.08
Rot. Bonds4

About 2-[4-(carboxymethyl)-5-hydroxy-2-methylphenyl]acetic acid;5-methyl-1H-indole-2,3-dione

2-[4-(carboxymethyl)-5-hydroxy-2-methylphenyl]acetic acid;5-methyl-1H-indole-2,3-dione (PubChem CID 157361158) has the molecular formula C20H19NO7 and a molecular weight of 385.37 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-5-hydroxy-2-methylphenyl]acetic acid;5-methyl-1H-indole-2,3-dione.

Molecular Properties

Compound Name2-[4-(carboxymethyl)-5-hydroxy-2-methylphenyl]acetic acid;5-methyl-1H-indole-2,3-dione
PubChem CID157361158
Molecular FormulaC20H19NO7
Molecular Weight385.37 g/mol
Exact Mass385.12
IUPAC Name2-[4-(carboxymethyl)-5-hydroxy-2-methylphenyl]acetic acid;5-methyl-1H-indole-2,3-dione
SMILESCc1cc(CC(=O)O)c(O)cc1CC(=O)O.Cc1ccc2c(c1)C(=O)C(=O)N2
InChIInChI=1S/C11H12O5.C9H7NO2/c1-6-2-8(5-11(15)16)9(12)3-7(6)4-10(13)14;1-5-2-3-7-6(4-5)8(11)9(12)10-7/h2-3,12H,4-5H2,1H3,(H,13,14)(H,15,16);2-4H,1H3,(H,10,11,12)
InChIKeyBIQQGLYZLMTDEB-UHFFFAOYSA-N
XLogP2.08
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-(carboxymethyl)-5-hydroxy-2-methylphenyl]acetic acid;2,3-dioxo-1H-indole-5-carboxylic acid
CID 158902118
ethane;5-methyl-1H-indole-2,3-dione
CID 167465051
2-[4-(carboxymethyl)-2,5-dimethylphenyl]acetic acid
CID 658274
2-(2-hydroxy-5-methylphenyl)acetic acid
CID 13360645
8-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid
CID 118373184
N-(6-hydroxy-2,3-dioxo-1H-indol-5-yl)acetamide
CID 119088471
2,3-dioxo-1H-indole-5-carbonyl chloride
CID 58833990
ethyl (2E)-2-cyano-2-(5-methyl-2-oxo-1H-indol-3-ylidene)acetate
CID 21159980
4-[(2,4-dimethylphenyl)methyl]-6-methylbenzene-1,3-diol
CID 162304055
(2S)-2-amino-3-(2,3-dioxo-1H-indol-5-yl)propanoic acid
CID 11651578
5-(6-methyl-1,3-benzothiazol-2-yl)-1H-indole-2,3-dione
CID 16794953
CID 88931083
CID 88931083

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-5-hydroxy-2-methylphenyl]acetic acid;5-methyl-1H-indole-2,3-dione?
The IUPAC name of 2-[4-(carboxymethyl)-5-hydroxy-2-methylphenyl]acetic acid;5-methyl-1H-indole-2,3-dione (CID 157361158) is 2-[4-(carboxymethyl)-5-hydroxy-2-methylphenyl]acetic acid;5-methyl-1H-indole-2,3-dione.
What is the SMILES notation for 2-[4-(carboxymethyl)-5-hydroxy-2-methylphenyl]acetic acid;5-methyl-1H-indole-2,3-dione?
The canonical SMILES for 2-[4-(carboxymethyl)-5-hydroxy-2-methylphenyl]acetic acid;5-methyl-1H-indole-2,3-dione is Cc1cc(CC(=O)O)c(O)cc1CC(=O)O.Cc1ccc2c(c1)C(=O)C(=O)N2.
What is the InChIKey of 2-[4-(carboxymethyl)-5-hydroxy-2-methylphenyl]acetic acid;5-methyl-1H-indole-2,3-dione?
The InChIKey is BIQQGLYZLMTDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5.C9H7NO2/c1-6-2-8(5-11(15)16)9(12)3-7(6)4-10(13)14;1-5-2-3-7-6(4-5)8(11)9(12)10-7/h2-3,12H,4-5H2,1H3,(H,13,14)(H,15,16);2-4H,1H3,(H,10,11,12).
What are the key properties of 2-[4-(carboxymethyl)-5-hydroxy-2-methylphenyl]acetic acid;5-methyl-1H-indole-2,3-dione?
2-[4-(carboxymethyl)-5-hydroxy-2-methylphenyl]acetic acid;5-methyl-1H-indole-2,3-dione has a molecular weight of 385.37 g/mol, XLogP of 2.08, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)-5-hydroxy-2-methylphenyl]acetic acid;5-methyl-1H-indole-2,3-dione is sourced from PubChem (CID 157361158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).