Q105327870

[object Object]
Name4-{3-[(3,3-dimethyloxiran-2-yl)methyl]-1h-indol-5-yl}-2-methylbut-3-en-2-ol
WikidataQ105327870
Mol. formulaC18H23NO2
CAS registry number-
Mol. weight285.3814

Representations

Temporary LOTUS idLTS0258578
Name4-{3-[(3,3-dimethyloxiran-2-yl)methyl]-1h-indol-5-yl}-2-methylbut-3-en-2-ol
Canonical SMILESCC(C)(O)C=Cc1ccc2[nH]cc(CC3OC3(C)C)c2c1
2D SMILESCC(C)(O)C=Cc1ccc2[nH]cc(CC3OC3(C)C)c2c1
IUPAC name4-{3-[(3,3-dimethyloxiran-2-yl)methyl]-1H-indol-5-yl}-2-methylbut-3-en-2-ol
InChIInChI=1S/C18H23NO2/c1-17(2,20)8-7-12-5-6-15-14(9-12)13(11-19-15)10-16-18(3,4)21-16/h5-9,11,16,19-20H,10H2,1-4H3
InChIKeyXGVSTWLICQYKIZ-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC1Cc2c[nH]c3ccccc32

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Annonaceae  Hexalobus  Hexalobus crispiflorus Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Annonaceae  Isolona  Isolona congolana Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Annonaceae  Isolona  Isolona maitlandii Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Alkaloids|AlkaloidsTryptophan alkaloids|Tryptophan alkaloids|Simple indole alkaloids

Molecular Properties

Total atom number44
Heavy atom number21
Bond count23
Number of carbons18
Minimal number of rings3
Maximal number of rings4

Molecular Descriptors

NP-likeness score 1.31
Alogp3.12
Alogp29.76
Apol 49.7202
Bpol 27.7198
EccentricConnectivityIndexDescriptor 387
FmfDescriptor 0.619
Fsp3 0.4444
FragmentComplexityDescriptor 1696.03
PetitjeanNumber 0.4545
LipinskiRuleOf5Failures 0
WienerPathNumber994
Xlogp 3.127
ZagrebIndex 118
TopoPSA 48.55