Responsive image

Common name

(4S)-4-[(3-methyl-1H-indol-5-yl)methyl]oxazolidin-2-one

IUPAC name

(4S)-4-[(3-methyl-1H-indol-5-yl)methyl]oxazolidin-2-one

SMILES

[nH]1c2c(c(c1)C)cc(cc2)CC3COC(=O)N3

Common name

(4S)-4-[(3-methyl-1H-indol-5-yl)methyl]oxazolidin-2-one

IUPAC name

(4S)-4-[(3-methyl-1H-indol-5-yl)methyl]oxazolidin-2-one

SMILES

[nH]1c2c(c(c1)C)cc(cc2)CC3COC(=O)N3

INCHI

InChI=1S/C13H14N2O2/c1-8-6-14-12-3-2-9(5-11(8)12)4-10-7-17-13(16)15-10/h2-3,5-6,10,14H,4,7H2,1H3,(H,15,16)/t10-/m0/s1

FORMULA

C13H14N2O2

Responsive image

Common name

(4S)-4-[(3-methyl-1H-indol-5-yl)methyl]oxazolidin-2-one

IUPAC name

(4S)-4-[(3-methyl-1H-indol-5-yl)methyl]oxazolidin-2-one





Molecular weight

230.262

clogP

2.919

clogS

-3.758

Frequency

0.0003





HBond Acceptor

2

HBond Donor

2

Total Polar
Surface Area

54.12

Number of Rings

3

Rotatable Bond

2

Drug ID Common name Structure CAS Compound class Therapeutic area
FDBD00201 Zolmitriptan Responsive image Analgesics; Serotonin Antagonists; Serotonin 5-HT1 Receptor Agonists; Serotonin Receptor Agonists; Anti-migraine Agents; Nervous System; Selective Serotonin (5Ht1) Agonists; Antimigraine Preparations; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; For the acute treatment of adult migraine with or without auras.
1 , 1
FRAGNAME PDBID SIMILIRITY XSCORE SMILE HAC
2zzu_ligand_4_1337.mol2 2zzu 0.515152 -6.11 C([C@H]1[C@@H]2[C@@H](CC[C@H](OC)C2)[NH2+]C1)C 13
2v5x_ligand_1_0.mol2 2v5x 0.515152 -6.07 O(C)[C@@H]1CC[C@@H]2[NH2+][C@H](C)C[C@@H]2C1 12
1wv7_ligand_4_1337.mol2 1wv7 0.515152 -6.05 CO[C@H]1CC[C@@H]2[C@H](C1)[C@@H](C[NH2+]2)CC 13
2zzu_ligand_3_442.mol2 2zzu 0.515152 -6.02 O([C@H]1CC[C@@H]2[C@H](C1)[C@@H](C[NH2+]2)C)C 12
1wv7_ligand_3_442.mol2 1wv7 0.515152 -5.97 CO[C@H]1CC[C@@H]2[C@H](C1)[C@@H](C[NH2+]2)C 12
2zzu_ligand_2_102.mol2 2zzu 0.515152 -5.77 O([C@H]1CC[C@@H]2[C@H](C1)CC[NH2+]2)C 11
1wv7_ligand_2_102.mol2 1wv7 0.515152 -5.72 CO[C@H]1CC[C@@H]2[C@H](C1)CC[NH2+]2 11
138 , 14