SCS-C005353
N-(4-hydroxyphenethyl)-2-(1h-indol-3-yl)acetamide
Pathway: Alkaloids | Amino acids and Peptides
Superclass: Phenylpropanoids (C6-C3)
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
Pantoea agglomerans
(NA)
Kingdom
Pseudomonadati
Phylum
Pseudomonadota
Class
Gammaproteobacteria
Order
Enterobacterales
Family
Erwiniaceae
Genus
Pantoea
Species
Pantoea agglomerans
Zhanjiang
DOI:
10.1007/s10600-013-0584-2
· Chemistry of Natural Compounds
Drug-likeness (Lipinski Ro5)
Molecular Weight
294.4 Da
Threshold ≤ 500
ALogP
2.77
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C18H18N2O2
Molecular Weight:
294.3500 Da
SMILES:
O=C(Cc1c[nH]c2ccccc12)NCCc1ccc(O)cc1
InChIKey:
IZQAJLPHRDTNTA-UHFFFAOYSA-N
InChI:
InChI=1S/C18H18N2O2/c21-15-7-5-13(6-8-15)9-10-19-18(22)11-14-12-20-17-4-2-1-3-16(14)17/h1-8,12,20-21H,9-11H2,(H,19,22)
Calculated Properties
ALogP:
2.775 lipophilicity
TPSA:
65.12 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
2
Rotatable Bonds:
5
Ring Count:
3
(3 aromatic)
Chiral Centers:
0
Fsp³:
0.1667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005353
NPClassifier Pathway:
Alkaloids
Amino acids and Peptides
NPClassifier Superclass:
Phenylpropanoids (C6-C3)
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.