Chemical : (2,6,7-Trimethyl-1H-indol-3-yl)acetic acid
Casrn : 6949-72-0 |
MolName : (2,6,7-Trimethyl-1H-indol-3-yl)acetic acid |
MolecularFormula : C13H15NO2 |
Smiles : Cc1c(CC(O)=O)c(ccc(C)c2C)c2[nH]1 |
InChI : InChI=1S/C13H15NO2/c1-7-4-5-10-11(6-12(15)16)9(3)14-13(10)8(7)2/h4-5,14H,6H2,1-3H3,(H,15,16) |
InChIK : ULGYSCIYCHOGKV-UHFFFAOYSA-N |
CanonicalSyTyLFy : 2a9bd5ace8d87e0c |
TotalMolweight : 217.267 |
Molweight : 217.267 |
MonoisotopicMass : 217.110279 |
CLogP : 2.2679 |
CLogS : -3.175 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 172.07 |
Relative PSA : 0.23322 |
PolarSurfaceArea : 53.09 |
Druglikeness : 1.1744 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5625 |
Molecula Flexibility : 0.37027 |
Molecular Complexity : 0.80949 |
Fragments : 1 |
Non HAtoms : 16 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 9 |
Sp3Atoms : 5 |
Aromatic Nitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |