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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