Indol-3-yl pyruvic acid
PubChem CID: 803
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| Compound Synonyms | Indole-3-pyruvic acid, 392-12-1, 3-(1H-Indol-3-yl)-2-oxopropanoic acid, Indole-3-pyruvate, 3-Indolylpyruvic acid, indolepyruvate, Indolyl-3-pyruvate, Indolepyruvic acid, 3-(indol-3-yl)pyruvic acid, indol-3-yl pyruvic acid, 3-Indolylpyroracemic acid, 3-Indolepyruvic acid, beta-Indolepyruvic acid, beta-Indolylpyruvic acid, 3-(3-Indolyl)-2-oxopropanoic acid, Indole-3-pyruvic acid monohydrate, NSC 88874, 1H-Indole-3-propanoic acid, alpha-oxo-, EINECS 206-874-1, alpha-Oxo-1H-indole-3-propanoic acid, BRN 0172966, 4QM0LT13A8, DTXSID3042053, KETO TRYPTOPHAN, (Indol-3-yl)pyruvate, NSC-88874, (indol-3-yl)pyruvic acid, 1H-Indole-3-propanoic acid, .alpha.-oxo-, DTXCID1022053, CHEBI:29750, 5-22-06-00324 (Beilstein Handbook Reference), 1H-INDOLE-3-PROPANOIC ACID, .ALPHA.-OXO, 3IO, Indole pyruvic acid, UNII-4QM0LT13A8, 3-indol-3-yl-2-oxopropanoic acid, 3-Indolpyruvic acid, MFCD00005640, indol-3-pyruvic acid, 3-indole-pyruvic acid, .beta.-Indolepyruvic acid, .beta.-Indolylpyruvic acid, bmse000646, bmse000685, 1H-Indole-3-pyruvic acid, MLS000515792, SCHEMBL125249, CHEMBL485012, HMS2270A21, NSC88874, Tox21_301365, STL286879, AKOS005267243, FI30479, HY-W028393, NCGC00247042-01, NCGC00255790-01, AC-10208, AS-63461, CAS-392-12-1, SMR000112266, 3-(1H-indol-3-yl)-2-keto-propionic acid, Indole-3-pyruvic acid, >=98.0% (TLC), CS-0072417, NS00014851, 1H-INDOLE-3-PROPANOIC ACID, ALPHA-OXO, 1H-Indole-3-propanoic acid, alpha-oxo-(9CI), C00331, EN300-218335, 3-(1H-indol-3-yl)-2-oxidanylidene-propanoic acid, AC17FD8D-94BC-4C87-B5E6-D2B60F03B45D, BRD-K09109825-001-07-3, Q23905803, F9995-2651 |
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| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 70.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Simple indole alkaloids |
| Deep Smiles | OC=O)C=O)Ccc[nH]cc5cccc6 |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Indoles and derivatives |
| Description | Indolepyruvate, also known as indolepyruvic acid or (indol-3-yl)pyruvate, belongs to indolyl carboxylic acids and derivatives class of compounds. Those are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring. Indolepyruvate is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Indolepyruvate can be found in a number of food items such as spelt, strawberry, gram bean, and oregon yampah, which makes indolepyruvate a potential biomarker for the consumption of these food products. Indolepyruvate exists in all eukaryotes, ranging from yeast to humans. |
| Scaffold Graph Node Level | C1CCC2NCCC2C1 |
| Classyfire Subclass | Indolyl carboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 277.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q96RQ9, Q03164, B2RXH2, Q16637, P10636, P00352, Q962Y6, Q9F4F7, O97447, P00811, P15428, O75164, Q96KQ7, Q9UIF8, O95149, P83916, Q9UNA4, O89049, O75496, Q13526, P63092, n.a., P0DTD1, Q16236, P05412 |
| Iupac Name | 3-(1H-indol-3-yl)-2-oxopropanoic acid |
| Class | Indoles and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.3 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Indolyl carboxylic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H9NO3 |
| Scaffold Graph Node Bond Level | c1ccc2[nH]ccc2c1 |
| Inchi Key | RSTKLPZEZYGQPY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | Indole-3-pyruvic acid, Indolepyruvic acid, (indol-3-yl)Pyruvate, Indole-3-pyruvate, 3-(indol-3-yl)Pyruvate, (indol-3-yl)Pyruvic acid, 3-(indol-3-yl)Pyruvic acid, Indol-3-yl pyruvic acid, 1H-Indole-3-pyruvic acid, 3-(1H-Indol-3-yl)-2-oxopropanoic acid, 3-(1H-Indol-3-yl)-2-oxopropionic acid, 3-(3-Indolyl)-2-oxopropanoic acid, 3-(3-Indolyl)-2-oxopropionic acid, 3-(3-Indolyl)pyruvic acid, 3-Indole-2-oxopropanoate, 3-Indole-2-oxopropionate, 3-Indolylpyroracemic acid, 3-Indolylpyruvic acid, IPA, Indolepyruvate, Indolyl-3-pyruvate, alpha-Oxo-1H-indole-3-propanoic acid, alpha-Oxo-1H-indole-3-propionic acid, beta-Indolepyruvic acid, beta-Indolylpyruvic acid, α-Oxo-1H-indole-3-propanoic acid, α-Oxo-1H-indole-3-propionic acid, β-Indolepyruvic acid, β-Indolylpyruvic acid, indole-3-pyruvic acid |
| Esol Class | Soluble |
| Functional Groups | CC(=O)C(=O)O, c[nH]c |
| Compound Name | Indol-3-yl pyruvic acid |
| Kingdom | Organic compounds |
| Exact Mass | 203.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 203.058 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 203.19 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15) |
| Smiles | C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Indolyl carboxylic acids and derivatives |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
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