Common name
3-methyl-5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indole
IUPAC name
3-methyl-5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indole
SMILES
S(=O)(=O)(N1CCCC1)Cc2cc3c([nH]cc3C)cc2
Common name
3-methyl-5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indole
IUPAC name
3-methyl-5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indole
SMILES
S(=O)(=O)(N1CCCC1)Cc2cc3c([nH]cc3C)cc2
INCHI
InChI=1S/C14H18N2O2S/c1-11-9-15-14-5-4-12(8-13(11)14)10-19(17,18)16-6-2-3-7-16/h4-5,8-9,15H,2-3,6-7,10H2,1H3
FORMULA
C14H18N2O2S
Common name
3-methyl-5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indole
IUPAC name
3-methyl-5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indole
Molecular weight
278.370
clogP
2.484
clogS
-3.838
Frequency
0.0003
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
53.17
Number of Rings
3
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00775 | Almotriptan |
|
Analgesics; Serotonin Antagonists; Serotonin Receptor Agonists; Anti-migraine Agents; Nervous System; Selective Serotonin (5Ht1) Agonists; Antimigraine Preparations; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2C8 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP2E1 Inhibitors; CYP2E1 Inducers; CYP2E1 Inducers (strong); CYP3A4 Inhibitors; | For the treatment of acute migraine headache in adults. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2wf4_ligand_1_6.mol2 | 2wf4 | 0.797297 | -7.18 | C(C)[N@H+]1[C@H]2[C@H]3[C@H](CCC2)N(S(=O)(=O)CC[C@H]3C1)C | 18 |
| 2wf4_ligand_frag_4.mol2 | 2wf4 | 0.797297 | -6.81 | C1C[C@H]2[C@@H]3[C@@H](C1)[NH2+]C[C@@H]3CCS(=O)(=O)N2C | 16 |
| 4qt1_ligand_2_2.mol2 | 4qt1 | 0.716667 | -6.83 | S(=O)(=O)(N1CCCCC1)CC(C)C | 13 |
586 ,
59
