IUPAC name
(4S)-4-({3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}methyl)-1,3-oxazolidin-2-one
SMILES
CN(C)CCC1=CNC2=CC=C(C[C@H]3COC(=O)N3)C=C12
Compound class
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;
Therapeutic area
For the acute treatment of adult migraine with or without auras.
Common name
Zolmitriptan
IUPAC name
(4S)-4-({3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}methyl)-1,3-oxazolidin-2-one
SMILES
CN(C)CCC1=CNC2=CC=C(C[C@H]3COC(=O)N3)C=C12
INCHI
InChI=1S/C16H21N3O2/c1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)/t13-/m0/s1
FORMULA
C16H21N3O2
Common name
Zolmitriptan
IUPAC name
(4S)-4-({3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}methyl)-1,3-oxazolidin-2-one
Molecular weight
287.357
clogP
2.772
clogS
-4.278
HBond Acceptor
3
HBond Donor
2
Total Polar Surface Area
57.36
Number of Rings
3
Rotatable Bond
5
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00010 | indole |
|
[nH]1ccc2c1cccc2 | 0.0086 |
| FDBF00064 | N,N-dimethylmethanamine |
|
N(C)(C)C | 0.0371 |
| FDBF00066 | N-methylmethanamine |
|
N(C)C | 0.0914 |
| FDBF00289 | N,N-dimethylethanamine |
|
C(C)N(C)C | 0.0299 |
| FDBF00703 | (4S)-4-methyloxazolidin-2-one |
|
O1CC(NC1=O)C | 0.0003 |
| FDBF00704 | (4S)-4-(1H-indol-5-ylmethyl)oxazolidin-2-one |
|
[nH]1c2c(cc1)cc(cc2)CC3COC(=O)N3 | 0.0003 |
| FDBF00706 | (4S)-4-[(3-methyl-1H-indol-5-yl)methyl]oxazolidin-2-one |
|
[nH]1c2c(c(c1)C)cc(cc2)CC3COC(=O)N3 | 0.0003 |
| FDBF00707 | oxazolidin-2-one |
|
O1CCNC1=O | 0.0024 |
