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

C20H17NO9 — CID 158902118

IUPAC2-[4-(carboxymethyl)-5-hydroxy-2-methylphenyl]acetic acid;2,3-dioxo-1H-indole-5-carboxylic acid
SMILESCc1cc(CC(=O)O)c(O)cc1CC(=O)O.O=C1Nc2ccc(C(=O)O)cc2C1=O
InChIInChI=1S/C11H12O5.C9H5NO4/c1-6-2-8(5-11(15)16)9(12)3-7(6)4-10(13)14;11-7-5-3-4(9(13)14)1-2-6(5)10-8(7)12/h2-3,12H,4-5H2,1H3,(H,13,14)(H,15,16);1-3H,(H,13,14)(H,10,11,12)
InChIKeyJFOQYEGYEBMJFL-UHFFFAOYSA-N
MW415.35 g/mol
LogP1.47
Rot. Bonds5

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

2-[4-(carboxymethyl)-5-hydroxy-2-methylphenyl]acetic acid;2,3-dioxo-1H-indole-5-carboxylic acid (PubChem CID 158902118) has the molecular formula C20H17NO9 and a molecular weight of 415.35 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-5-hydroxy-2-methylphenyl]acetic acid;2,3-dioxo-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-(carboxymethyl)-5-hydroxy-2-methylphenyl]acetic acid;2,3-dioxo-1H-indole-5-carboxylic acid
PubChem CID158902118
Molecular FormulaC20H17NO9
Molecular Weight415.35 g/mol
Exact Mass415.09
IUPAC Name2-[4-(carboxymethyl)-5-hydroxy-2-methylphenyl]acetic acid;2,3-dioxo-1H-indole-5-carboxylic acid
SMILESCc1cc(CC(=O)O)c(O)cc1CC(=O)O.O=C1Nc2ccc(C(=O)O)cc2C1=O
InChIInChI=1S/C11H12O5.C9H5NO4/c1-6-2-8(5-11(15)16)9(12)3-7(6)4-10(13)14;11-7-5-3-4(9(13)14)1-2-6(5)10-8(7)12/h2-3,12H,4-5H2,1H3,(H,13,14)(H,15,16);1-3H,(H,13,14)(H,10,11,12)
InChIKeyJFOQYEGYEBMJFL-UHFFFAOYSA-N
XLogP1.47
TPSA178.30 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.35
LogP ≤ 51.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,3-dioxo-1H-indole-5-carbonyl chloride
CID 58833990
8-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid
CID 118373184
(3Z)-3-(1-ethoxypropylidene)-2-oxo-1H-indole-5-carboxylic acid
CID 174232199
2-[4-(carboxymethyl)-2,5-dimethylphenyl]acetic acid
CID 658274
N-(6-hydroxy-2,3-dioxo-1H-indol-5-yl)acetamide
CID 119088471
3-(2,4-dimethylphenyl)-4-hydroxybenzoic acid
CID 82293341
ethane;4-ethyl-3-methylbenzoic acid
CID 144686494
3-[chloro-(4-methoxycarbonylphenyl)methylidene]-2-oxo-1H-indole-5-carboxylic acid
CID 135317725
(3E)-3-[(3-fluorophenyl)methylidene]-2-oxo-1H-indole-5-carboxylic acid
CID 112979206
2-chloro-4-(2,3-dioxo-1H-indole-5-carbonyl)benzamide
CID 11359389
4-(fluoromethyl)-3-methylbenzoic acid
CID 91883690
(2S)-2-amino-3-(2,3-dioxo-1H-indol-5-yl)propanoic acid
CID 11651578

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-5-hydroxy-2-methylphenyl]acetic acid;2,3-dioxo-1H-indole-5-carboxylic acid?
The IUPAC name of 2-[4-(carboxymethyl)-5-hydroxy-2-methylphenyl]acetic acid;2,3-dioxo-1H-indole-5-carboxylic acid (CID 158902118) is 2-[4-(carboxymethyl)-5-hydroxy-2-methylphenyl]acetic acid;2,3-dioxo-1H-indole-5-carboxylic acid.
What is the SMILES notation for 2-[4-(carboxymethyl)-5-hydroxy-2-methylphenyl]acetic acid;2,3-dioxo-1H-indole-5-carboxylic acid?
The canonical SMILES for 2-[4-(carboxymethyl)-5-hydroxy-2-methylphenyl]acetic acid;2,3-dioxo-1H-indole-5-carboxylic acid is Cc1cc(CC(=O)O)c(O)cc1CC(=O)O.O=C1Nc2ccc(C(=O)O)cc2C1=O.
What is the InChIKey of 2-[4-(carboxymethyl)-5-hydroxy-2-methylphenyl]acetic acid;2,3-dioxo-1H-indole-5-carboxylic acid?
The InChIKey is JFOQYEGYEBMJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5.C9H5NO4/c1-6-2-8(5-11(15)16)9(12)3-7(6)4-10(13)14;11-7-5-3-4(9(13)14)1-2-6(5)10-8(7)12/h2-3,12H,4-5H2,1H3,(H,13,14)(H,15,16);1-3H,(H,13,14)(H,10,11,12).
What are the key properties of 2-[4-(carboxymethyl)-5-hydroxy-2-methylphenyl]acetic acid;2,3-dioxo-1H-indole-5-carboxylic acid?
2-[4-(carboxymethyl)-5-hydroxy-2-methylphenyl]acetic acid;2,3-dioxo-1H-indole-5-carboxylic acid has a molecular weight of 415.35 g/mol, XLogP of 1.47, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)-5-hydroxy-2-methylphenyl]acetic acid;2,3-dioxo-1H-indole-5-carboxylic acid is sourced from PubChem (CID 158902118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).