Indoxyl
PubChem CID: 50591
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| Compound Synonyms | 1H-Indol-3-ol, 480-93-3, Indoxyl, 3-HYDROXYINDOLE, 3-HYDROXY-1H-INDOLE, indole-3-ol, CHEBI:17840, DTXSID20861998, 3-Hydroxyindole (>85%), 3-Hydroxyindole Solution in Methanol, 100ug/mL, 1H-INDOLOL, 1H-Indol-3-ol, Indol-3-ol (7CI,8CI), Indoxyl (6CI), 3-Hydroxyindole, Indole, 3-hydroxy-, SCHEMBL155191, SCHEMBL156061, DTXCID30810836, PCKPVGOLPKLUHR-UHFFFAOYSA-N, 1,2-DIHYDRO-INDOL-3-ONE, MSK2849-100M, ZB1041, AKOS006351675, AB12538, 1ST2849-100M, 69594-78-1, FH152567, PD000665, PS-11811, DB-051518, CS-0323080, NS00115940, C05658, F18139, Q423256, 9BD3B4C3-E69E-4F14-BFCE-5F97BCB1C030, 689-424-0 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 36.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Simple indole alkaloids |
| Deep Smiles | Occ[nH]cc5cccc6 |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Indoles and derivatives |
| Description | Indigo dye is a product of the reaction of indoxyl by a mild oxidizing agent, eg. atmospheric oxygen. In chemistry, indoxyl is a nitrogenous substance with the chemical formula: C8H7NO. Indoxyl is isomeric with oxindol and is obtained as an oily liquid. Indoxyl is obtained from indican, which is a glycoside. The hydrolysis of indican yields beta-D-glucose and indoxyl. [HMDB] |
| Scaffold Graph Node Level | C1CCC2NCCC2C1 |
| Classyfire Subclass | Hydroxyindoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 126.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1H-indol-3-ol |
| Class | Indoles and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.2 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Hydroxyindoles |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H7NO |
| Scaffold Graph Node Bond Level | c1ccc2[nH]ccc2c1 |
| Inchi Key | PCKPVGOLPKLUHR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Synonyms | 1H-indol-3-ol, 1H-indol-3-Ol, 1h-indol-3-ol, indoxyl |
| Esol Class | Soluble |
| Functional Groups | cO, c[nH]c |
| Compound Name | Indoxyl |
| Kingdom | Organic compounds |
| Exact Mass | 133.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 133.053 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 133.15 |
| 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/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5,9-10H |
| Smiles | C1=CC=C2C(=C1)C(=CN2)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Hydroxyindoles |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Indigofera Tinctoria (Plant) Rel Props:Reference:ISBN:9788190648912