Q105268940

[object Object]
Name9-[(5-methylfuran-2-yl)methyl]pyrido[3,4-b]indole
WikidataQ105268940
Mol. formulaC17H14N2O
CAS registry number-
Mol. weight262.3065

Representations

Temporary LOTUS idLTS0201940
Name9-[(5-methylfuran-2-yl)methyl]pyrido[3,4-b]indole
Canonical SMILESCc1ccc(Cn2c3ccccc3c3ccncc32)o1
2D SMILESCc1ccc(Cn2c3ccccc3c3ccncc32)o1
IUPAC name9-[(5-methylfuran-2-yl)methyl]-9H-pyrido[3,4-b]indole
InChIInChI=1S/C17H14N2O/c1-12-6-7-13(20-12)11-19-16-5-3-2-4-14(16)15-8-9-18-10-17(15)19/h2-10H,11H2,1H3
InChIKeyUANUGMASRPSVFK-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko Frameworkn1ccc2c3ccccc3n(c2c1)Cc4occc4

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Amaryllidaceae  Hippeastrum  Hippeastrum vittatum Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
AlkaloidsTryptophan alkaloidsCarboline alkaloids

Molecular Properties

Total atom number34
Heavy atom number20
Bond count23
Number of carbons17
Minimal number of rings4
Maximal number of rings7

Molecular Descriptors

NP-likeness score 1
Alogp3.5
Alogp212.27
Apol 42.2571
Bpol 20.5209
EccentricConnectivityIndexDescriptor 326
FmfDescriptor 0.95
Fsp3 0.1176
FragmentComplexityDescriptor 989.03
PetitjeanNumber 0.4444
LipinskiRuleOf5Failures 0
WienerPathNumber756
Xlogp 3.226
ZagrebIndex 112
TopoPSA 30.96