Common name
5-methoxy-2-methyl-indole-1-carbaldehyde
IUPAC name
5-methoxy-2-methyl-indole-1-carbaldehyde
SMILES
O(C)c1cc2c(n(c(c2)C)C=O)cc1
Common name
5-methoxy-2-methyl-indole-1-carbaldehyde
IUPAC name
5-methoxy-2-methyl-indole-1-carbaldehyde
SMILES
O(C)c1cc2c(n(c(c2)C)C=O)cc1
INCHI
InChI=1S/C11H11NO2/c1-8-5-9-6-10(14-2)3-4-11(9)12(8)7-13/h3-7H,1-2H3
FORMULA
C11H11NO2
Common name
5-methoxy-2-methyl-indole-1-carbaldehyde
IUPAC name
5-methoxy-2-methyl-indole-1-carbaldehyde
Molecular weight
189.211
clogP
-0.917
clogS
-2.047
Frequency
0.0003
HBond Acceptor
2
HBond Donor
0
Total Polar
Surface Area
26.3
Number of Rings
2
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00214 | Indomethacin |
|
Gout Suppressants; Anti-Inflammatory Agents; Anti-Inflammatory Agents, Non-Steroidal; Cyclooxygenase Inhibitors; Cardiovascular Agents; Tocolytic Agents; Ophthalmologicals; Sensory Organs; Musculo-Skeletal System; Cardiovascular System; Cardiac Therapy; Acetic Acid Derivatives and Related Substances; Antiinflammatory and Antirheumatic Products, Non-Steroids; Antiinflammatory and Antirheumatic Products; Antiinflammatory Preparations, Non-Steroids for Topical Use; Topical Products for Joint and Muscular Pain; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; | For moderate to severe rheumatoid arthritis including acute flares of chronic disease, ankylosing spondylitis, osteoarthritis, acute painful shoulder (bursitis and/or tendinitis) and acute gouty arthritis. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4fe6_ligand_frag_0.mol2 | 4fe6 | 0.45098 | -7.11 | O=C1Nc2c(/C/1=C(/NC)\C)cccc2 | 14 |
| 1pf8_ligand.mol2 | 1pf8 | 0.447514 | -8.07 | [nH]1cncc1/C=C/1\C(=O)Nc2ccc(OC)cc12 | 19 |
| 2x2l_ligand.mol2 | 2x2l | 0.440994 | -8.58 | c1cc(OC)ccc1/C=C\1/c2cc(ccc2NC1=O)N | 21 |
| 2vd0_ligand.mol2 | 2vd0 | 0.437086 | -8.74 | c1(c(NC(=O)/C=C/c2cc(c(cc2)OC)OC)cccc1)C(=O)O | 25 |
| 2viz_ligand_3_19.mol2 | 2viz | 0.43662 | -6.72 | c1(cccc(c1)OC)N1C=CCC1=O | 14 |
| 2viz_ligand_5_7.mol2 | 2viz | 0.422619 | -7.40 | C(=O)(NC)c1cc(cc(c1)OC)N1C=CCC1=O | 18 |
| 4z1e_ligand_1_2.mol2 | 4z1e | 0.420732 | -5.82 | C(=O)N1c2ccc(cc2CC=C1)OC | 14 |
| 2pe0_ligand.mol2 | 2pe0 | 0.417143 | -8.24 | C1(=O)/C(=C(/C)\c2ccc[nH]2)/c2c(ccc(c2)O)N1 | 19 |
100 ,
11
