SCS-C003089
6-bromo-1H-indole-3-carboxamide
Pathway: Alkaloids
Superclass: Tryptophan 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
Mycale fibrexilis
(NA)
Original source name: Mycale (Carmia) fibrexilis
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Poecilosclerida
Family
Mycalidae
Genus
Mycale
Species
Mycale fibrexilis
Hainan Island
DOI:
10.1016/j.bse.2012.03.016
· Biochemical Systematics and Ecology
Drug-likeness (Lipinski Ro5)
Molecular Weight
239.1 Da
Threshold ≤ 500
ALogP
2.03
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:
C9H7BrN2O
Molecular Weight:
239.0720 Da
SMILES:
NC(=O)c1c[nH]c2cc(Br)ccc12
InChIKey:
AMXYSNSYZLSJES-UHFFFAOYSA-N
InChI:
InChI=1S/C9H7BrN2O/c10-5-1-2-6-7(9(11)13)4-12-8(6)3-5/h1-4,12H,(H2,11,13)
Calculated Properties
ALogP:
2.029 lipophilicity
TPSA:
58.88 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
1
Rotatable Bonds:
1
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.0000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003089
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Tryptophan alkaloids
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.