SCS-C001187
2,3,4,6-tetrabromo-1-methyl-1H-indole
Pathway: Terpenoids
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
Laurencia decumbens
(marine red alga)
Kingdom
NA
Phylum
Rhodophyta
Class
Florideophyceae
Order
Ceramiales
Family
Rhodomelaceae
Genus
Laurencia
Species
Laurencia decumbens
Beibu Gulf
DOI:
10.1002/hlca.200790181
· Helvetica Chimica Acta
Drug-likeness (Lipinski Ro5)
Molecular Weight
473.7 Da
Threshold ≤ 500
ALogP
7.12
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C31H39NO3
Molecular Weight:
473.6570 Da
SMILES:
CC(C)=CCC[C@@H](C)CC(=O)O[C@@]12C(=O)[C@@H](Cc3c[nH]c4ccccc34)[C@@H]1C=C(C)[C@@H](C)C=C2C
InChIKey:
OFQHXQNPOZHIAM-GLXOYEQJSA-N
InChI:
InChI=1S/C31H39NO3/c1-19(2)10-9-11-20(3)14-29(33)35-31-23(6)15-21(4)22(5)16-27(31)26(30(31)34)17-24-18-32-28-13-8-7-12-25(24)28/h7-8,10,12-13,15-16,18,20-21,26-27,32H,9,11,14,17H2,1-6H3/t20-,21+,26+,27+,31-/m1/s1
Calculated Properties
ALogP:
7.122 lipophilicity
TPSA:
59.16 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
8
Ring Count:
4
(2 aromatic)
Chiral Centers:
5
Fsp³:
0.4839 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001187
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
N/A
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.