Name | 1-[(1e,2s,12br)-1-ethylidene-2h,3h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl]ethanone |
Wikidata | Q105287439 |
Mol. formula | C19H22N2O |
CAS registry number | - |
Mol. weight | 294.3915 |
Temporary LOTUS id | LTS0062773 |
Name | 1-[(1e,2s,12br)-1-ethylidene-2h,3h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl]ethanone |
Canonical SMILES | C/C=C1\[C@@H](C(C)=O)CCN2CCc3c([nH]c4ccccc34)[C@@H]12 |
2D SMILES | CC=C1C(C(C)=O)CCN2CCc3c([nH]c4ccccc34)C12 |
IUPAC name | 1-[(1E,2S,12bR)-1-ethylidene-1H,2H,3H,4H,6H,7H,12H,12bH-indolo[2,3-a]quinolizin-2-yl]ethan-1-one |
InChI | InChI=1S/C19H22N2O/c1-3-13-14(12(2)22)8-10-21-11-9-16-15-6-4-5-7-17(15)20-18(16)19(13)21/h3-7,14,19-20H,8-11H2,1-2H3/b13-3+/t14-,19-/m1/s1 |
InChIKey | VJQGSWILQPMNPT-BLHVMSCASA-N |
Deep SMILES | could not be computed |
Murcko Framework | c1ccc2c(c1)[nH]c3c2CCN4CCCCC34 |
Pathway | Superclass | Class |
Alkaloids | Tryptophan alkaloids | Corynanthe type |
Total atom number | 44 |
Heavy atom number | 22 |
Bond count | 25 |
Number of carbons | 19 |
Minimal number of rings | 4 |
Maximal number of rings | 10 |
NP-likeness score | 1.02 |
Alogp | 3.25 |
Alogp2 | 10.54 |
Apol | 51.1114 |
Bpol | 27.6486 |
EccentricConnectivityIndexDescriptor | 347 |
FmfDescriptor | 0.7727 |
Fsp3 | 0.4211 |
FragmentComplexityDescriptor | 1747.03 |
PetitjeanNumber | 0.4444 |
LipinskiRuleOf5Failures | 0 |
WienerPathNumber | 930 |
Xlogp | 2.273 |
ZagrebIndex | 124 |
TopoPSA | 36.1 |