Isatin
PubChem CID: 7054
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| Compound Synonyms | Isatin, 91-56-5, 1H-Indole-2,3-dione, Indoline-2,3-dione, 2,3-Indolinedione, Tribulin, INDOLE-2,3-DIONE, Isatine, 2,3-Diketoindoline, 2,3-Dioxoindoline, Pseudoisatin, Isatic acid lactam, Isotin, Isatinic acid anhydride, 2,3-Ketoindoline, o-Aminobenzoylformic anhydride, 2,3-dihydro-1H-indole-2,3-dione, 2,3-Dioxo-2,3-dihydroindole, NSC 9262, 84788-92-1, EINECS 202-077-8, MFCD00005718, BRN 0383659, 2,3-dihydroindole-2,3-dione, 1186480-61-4, DTXSID3038694, UNII-82X95S7M06, CHEBI:27539, AI3-03111, NSC-9262, ISATIN [MI], 82X95S7M06, CHEMBL326294, DTXCID1018694, EC 202-077-8, 5-21-10-00221 (Beilstein Handbook Reference), 3-Indolinedione, Indole2,3dione, 2,3Dioxoindoline, 2,3Indolinedione, Indoline2,3dione, Indolinedione2,3, 2,3Diketoindoline, indol-2, Indole-2, hydroxy-3-indolone, 1HIndole2,3dione, Isatin, p.a., 3-hydroxy-2-indolone, Isatin (Compound 1), Isatin, technical grade, 2H-indole-2,3-dione, ISATIN [INCI], 2,3Dioxo2,3dihydroindole, WLN: T56 BMVVJ, oAminobenzoylformic anhydride, SCHEMBL34016, MLS001066355, 2,3-Dihydro-indole-2,3-dione, BDBM11022, NSC9262, HMS2267D18, HMS3885P18, S00335a, BCP15996, HY-Y0265, 2,3-dihydro-1H-indol-2,3-dione, Tox21_202876, s4717, STK387523, AKOS000119125, CCG-266182, CS-W020128, DB02095, FI02371, SB64041, CAS-91-56-5, NCGC00246983-01, NCGC00260422-01, AC-10666, AS-10908, SMR000471835, SY005277, DB-061345, I0080, NS00005535, EN300-17956, D70304, A843979, Q421348, doi:10.14272/JXDYKVIHCLTXOP-UHFFFAOYSA-N.1, F9995-1662, Isatin, for spectrophotometric det. of proline and thiophene, >=99.0%, Indoline-2,3-dione, 2,3-Dioxo-2,3-dihydroindole, Isatic acid lactam, Isotin, 202-077-8 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C1C |
| Np Classifier Class | Simple oxindole alkaloids |
| Deep Smiles | O=CC=O)Ncc5cccc6 |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | OC1NC2CCCCC2C1O |
| Classyfire Subclass | Indolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 212.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P25779, P27338, P23141, P22303, P06276, n.a., P21397, P02766, P21980, O75496, P17597, P42574, P14920, Q16236 |
| Iupac Name | 1H-indole-2,3-dione |
| Prediction Hob | 1.0 |
| Class | Indoles and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT582, NPT261 |
| Xlogp | 0.8 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Indolines |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H5NO2 |
| Scaffold Graph Node Bond Level | O=C1Nc2ccccc2C1=O |
| Prediction Swissadme | 0.0 |
| Inchi Key | JXDYKVIHCLTXOP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0 |
| Logs | -2.886 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.241 |
| Synonyms | Indole-2,3-dione, Isatin, 2,3 Dioxoindoline, 2,3-Dioxoindoline, 1H-Indole-2,3-dione, isatin |
| Esol Class | Very soluble |
| Functional Groups | O=C1ccNC1=O |
| Compound Name | Isatin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 147.032 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 147.032 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 147.13 |
| 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 |
| Esol | -1.6787609636363634 |
| Inchi | InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11) |
| Smiles | C1=CC=C2C(=C1)C(=O)C(=O)N2 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Indolines |
| Np Classifier Superclass | Tryptophan alkaloids |
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