Chemical : (2-Aminophenyl)(5-methyl-1H-indol-3-yl)methanone
Casrn : 821767-66-2 |
MolName : (2-Aminophenyl)(5-methyl-1H-indol-3-yl)methanone |
MolecularFormula : C16H14N2O |
Smiles : Cc(cc1)cc2c1[nH]cc2C(c(cccc1)c1N)=O |
InChI : InChI=1S/C16H14N2O/c1-10-6-7-15-12(8-10)13(9-18-15)16(19)11-4-2-3-5-14(11)17/h2-9,18H,17H2,1H3 |
InChIK : RAVDKCUEQDRGAP-UHFFFAOYSA-N |
CanonicalSyTyLFy : b597f49b932b80e8 |
TotalMolweight : 250.3 |
Molweight : 250.3 |
MonoisotopicMass : 250.110613 |
CLogP : 2.4956 |
CLogS : -4.661 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 195.72 |
Relative PSA : 0.21613 |
PolarSurfaceArea : 58.88 |
Druglikeness : 0.7817 |
Mutagenic : none |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.52632 |
Molecula Flexibility : 0.30184 |
Molecular Complexity : 0.7971 |
Fragments : 1 |
Non HAtoms : 19 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 2 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 15 |
Sp3Atoms : 1 |
Amines : 1 |
Aromatic Amines : 1 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |