Common name
6-chloro-5-methyl-indolin-2-one
IUPAC name
6-chloro-5-methyl-indolin-2-one
SMILES
Cc1c(cc2c(c1)CC(=O)N2)Cl
Common name
6-chloro-5-methyl-indolin-2-one
IUPAC name
6-chloro-5-methyl-indolin-2-one
SMILES
Cc1c(cc2c(c1)CC(=O)N2)Cl
INCHI
InChI=1S/C9H8ClNO/c1-5-2-6-3-9(12)11-8(6)4-7(5)10/h2,4H,3H2,1H3,(H,11,12)
FORMULA
C9H8ClNO
Common name
6-chloro-5-methyl-indolin-2-one
IUPAC name
6-chloro-5-methyl-indolin-2-one
Molecular weight
181.619
clogP
2.927
clogS
-3.589
Frequency
0.0003
HBond Acceptor
1
HBond Donor
1
Total PolarSurface Area
29.1
Number of Rings
2
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00134 | Ziprasidone |
|
Antipsychotic Agents; Serotonin Antagonists; Adrenergic alpha-1 Receptor Antagonists; Dopamine Antagonists; Nervous System; Psycholeptics; Indole Derivatives; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; Antiemetics Antagonists; | For the treatment of schizophrenia and related psychotic disorders. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5ccm_ligand_frag_0.mol2 | 5ccm | 0.91954 | -7.42 | Clc1cc2c(CC(=O)N2)cc1 | 11 |
| 4k2y_ligand_frag_0.mol2 | 4k2y | 0.91954 | -7.11 | c12c(ccc(Cl)c1)CC(=O)N2 | 11 |
| 4k2y_ligand.mol2 | 4k2y | 0.91954 | -7.11 | c12c(ccc(Cl)c2)CC(=O)N1 | 12 |
| 4lwt_ligand_frag_0.mol2 | 4lwt | 0.91954 | -6.75 | c12c(CC(=O)N1)ccc(c2)Cl | 11 |
| 4lwt_ligand_1_0.mol2 | 4lwt | 0.898876 | -6.96 | c12c([C@H](C(=O)N1)C)ccc(c2)Cl | 12 |
| 5c7c_ligand_frag_2.mol2 | 5c7c | 0.804348 | -7.12 | C(=O)N1c2c(C(C1)(C)C)ccc(Cl)c2 | 14 |
| 5alw_ligand_1_3.mol2 | 5alw | 0.795699 | -7.12 | c1(ccc2c(c1)CC(=O)N2)C=O | 12 |
102 ,
11
