LOTUS: Natural Products Online

Q72461691

[object Object]

Name	1-ethyl-4-methoxy-9h-pyrido[3,4-b]indole
Wikidata	Q72461691
Mol. formula	C14H14N2O
CAS registry number	-
Mol. weight	226.2743

Representations

Temporary LOTUS id	LTS0014313
Name	1-ethyl-4-methoxy-9h-pyrido[3,4-b]indole
Canonical SMILES	CCc1ncc(OC)c2c1[nH]c1ccccc12
2D SMILES	CCc1ncc(OC)c2c1[nH]c1ccccc12
IUPAC name	1-ethyl-4-methoxy-9H-pyrido[3,4-b]indole
InChI	InChI=1S/C14H14N2O/c1-3-10-14-13(12(17-2)8-15-10)9-6-4-5-7-11(9)16-14/h4-8,16H,3H2,1-2H3
InChIKey	LWWRUTVIAQDHRE-UHFFFAOYSA-N
Deep SMILES	could not be computed
Murcko Framework	n1ccc2c(c1)[nH]c3ccccc32

Organism taxonomy

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Simaroubaceae	Quassia	Quassia undulata

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Simaroubaceae	Picrasma	Picrasma javanica

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Simaroubaceae	Picrasma	Picrasma javanica

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Simaroubaceae	Picrasma	Picrasma quassioides

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Simaroubaceae	Picrasma	Picrasma quassioides

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Simaroubaceae	Picrasma	Picrasma crenata

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Simaroubaceae	Picrasma	Picrasma quassioides

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Simaroubaceae	Ailanthus	Ailanthus triphysa

Chemical ontology

Pathway	Superclass	Class
Alkaloids	Tryptophan alkaloids	Carboline alkaloids

Molecular Properties

Total atom number	31
Heavy atom number	17
Bond count	19
Number of carbons	14
Minimal number of rings	3
Maximal number of rings	6

Molecular Descriptors

NP-likeness score	1
Alogp	3.11
Alogp2	9.65
Apol	36.9771
Bpol	19.2009
EccentricConnectivityIndexDescriptor	208
FmfDescriptor	0.7647
Fsp3	0.2143
FragmentComplexityDescriptor	817.03
PetitjeanNumber	0.4286
LipinskiRuleOf5Failures	0
WienerPathNumber	459
Xlogp	2.762
ZagrebIndex	92
TopoPSA	37.91