SCS-C003609
N-methyl-1H-indole-2-carboxamide
Pathway: Alkaloids
Superclass: Tryptophan alkaloids
Class: Simple indole alkaloids
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Neosartorya pseudofischeri
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Neosartorya
Species
Neosartorya pseudofischeri
Sanya
DOI:
10.3390/md12115657
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
174.2 Da
Threshold ≤ 500
ALogP
1.53
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C10H10N2O
Molecular Weight:
174.2030 Da
SMILES:
CNC(=O)c1cc2ccccc2[nH]1
InChIKey:
GRIOMWQLXUWOJG-UHFFFAOYSA-N
InChI:
InChI=1S/C10H10N2O/c1-11-10(13)9-6-7-4-2-3-5-8(7)12-9/h2-6,12H,1H3,(H,11,13)
Calculated Properties
ALogP:
1.528 lipophilicity
TPSA:
44.89 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
1
Rotatable Bonds:
1
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.1000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003609
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Tryptophan alkaloids
NPClassifier Class:
Simple indole alkaloids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.