IUPAC name
5-[2-(benzenesulfonyl)ethyl]-3-{[(2R)-1-methylpyrrolidin-2-yl]methyl}-1H-indole
SMILES
CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2
Compound class
Analgesics; Serotonin Antagonists; Serotonin Receptor Agonists; Anti-migraine Agents; Nervous System; Selective Serotonin (5Ht1) Agonists; Antimigraine Preparations; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; CYP2A6 Inhibitors; CYP2A6 Inhibitors (strong); CYP2A6 Inhibitors (moderate); CYP2A6 Inducers; CYP2A6 Inducers (strong); CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors;
Therapeutic area
For the acute treatment of migraine with or without aura in adults.
Common name
Eletriptan
IUPAC name
5-[2-(benzenesulfonyl)ethyl]-3-{[(2R)-1-methylpyrrolidin-2-yl]methyl}-1H-indole
SMILES
CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2
INCHI
InChI=1S/C22H26N2O2S/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3/t19-/m1/s1
FORMULA
C22H26N2O2S
Common name
Eletriptan
IUPAC name
5-[2-(benzenesulfonyl)ethyl]-3-{[(2R)-1-methylpyrrolidin-2-yl]methyl}-1H-indole
Molecular weight
382.519
clogP
4.414
clogS
-6.116
HBond Acceptor
3
HBond Donor
1
Total Polar Surface Area
53.17
Number of Rings
4
Rotatable Bond
6
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00005 | benzene |
|
c1ccccc1 | 0.2824 |
| FDBF00209 | 1-methylpyrrolidine |
|
N1(CCCC1)C | 0.0076 |
| FDBF00279 | (dihydroxy-λ3-sulfanyl)benzene |
|
[S](O)(O)c1ccccc1 | 0.0052 |
| FDBF00283 | BLAH |
|
S(=O)O | 0.0244 |
| FDBF00317 | (dihydroxy-λ3-sulfanyl)methane |
|
C[S](O)O | 0.0141 |
| FDBF00322 | (dihydroxy-λ3-sulfanyl)ethane |
|
C(C)[S](O)O | 0.0055 |
| FDBF00380 | (2S)-1,2-dimethylpyrrolidine |
|
CC1N(CCC1)C | 0.0010 |
| FDBF00381 | methylsulfonylbenzene |
|
c1(ccccc1)S(=O)(=O)C | 0.0014 |
