Q105287439

[object Object]
Name1-[(1e,2s,12br)-1-ethylidene-2h,3h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl]ethanone
WikidataQ105287439
Mol. formulaC19H22N2O
CAS registry number-
Mol. weight294.3915

Representations

Temporary LOTUS idLTS0062773
Name1-[(1e,2s,12br)-1-ethylidene-2h,3h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl]ethanone
Canonical SMILESC/C=C1\[C@@H](C(C)=O)CCN2CCc3c([nH]c4ccccc34)[C@@H]12
2D SMILESCC=C1C(C(C)=O)CCN2CCc3c([nH]c4ccccc34)C12
IUPAC name1-[(1E,2S,12bR)-1-ethylidene-1H,2H,3H,4H,6H,7H,12H,12bH-indolo[2,3-a]quinolizin-2-yl]ethan-1-one
InChIInChI=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
InChIKeyVJQGSWILQPMNPT-BLHVMSCASA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccc2c(c1)[nH]c3c2CCN4CCCCC34

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apocynaceae  Kopsia  Kopsia arborea Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
AlkaloidsTryptophan alkaloidsCorynanthe type

Molecular Properties

Total atom number44
Heavy atom number22
Bond count25
Number of carbons19
Minimal number of rings4
Maximal number of rings10

Molecular Descriptors

NP-likeness score 1.02
Alogp3.25
Alogp210.54
Apol 51.1114
Bpol 27.6486
EccentricConnectivityIndexDescriptor 347
FmfDescriptor 0.7727
Fsp3 0.4211
FragmentComplexityDescriptor 1747.03
PetitjeanNumber 0.4444
LipinskiRuleOf5Failures 0
WienerPathNumber930
Xlogp 2.273
ZagrebIndex 124
TopoPSA 36.1