Home > Compound List > Compound details
162103322 molecular structure
click picture or here to close

(4Z)-2-[(1S,2R)-1-amino-2-hydroxypropyl]-1-(2-hydroxyethyl)-4-(indol-3-ylmethylidene)-4,5-dihydro-1H-imidazol-5-one

ChemBase ID: 1429
Molecular Formular: C17H20N4O3
Molecular Mass: 328.3657
Monoisotopic Mass: 328.15354052
SMILES and InChIs

SMILES:
C[C@@H](O)[C@@H](N)C1=N/C(=C\c2c[nH]c3ccccc23)/C(=O)N1CCO
Canonical SMILES:
OCCN1C(=O)/C(=C/c2c[nH]c3c2cccc3)/N=C1[C@@H]([C@H](O)C)N
InChI:
InChI=1S/C17H20N4O3/c1-10(23)15(18)16-20-14(17(24)21(16)6-7-22)8-11-9-19-13-5-3-2-4-12(11)13/h2-5,8-10,15,19,22-23H,6-7,18H2,1H3/b14-8-/t10-,15-/m1/s1
InChIKey:
VFTCTFWPSJPJLY-RKHBVOJPSA-N

Cite this record

CBID:1429 http://www.chembase.cn/molecule-1429.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4Z)-2-[(1S,2R)-1-amino-2-hydroxypropyl]-1-(2-hydroxyethyl)-4-(indol-3-ylmethylidene)-4,5-dihydro-1H-imidazol-5-one
IUPAC Traditional name
(5Z)-2-[(1S,2R)-1-amino-2-hydroxypropyl]-3-(2-hydroxyethyl)-5-(indol-3-ylmethylidene)imidazol-4-one
Synonyms
(5z)-5-(1h-Indol-3-Ylmethylene)-4h-Imidazol-4-One
PubChem SID
162103322
PubChem CID
17754110

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 14.700944  H Acceptors
H Donor LogD (pH = 5.5) -2.7090592 
LogD (pH = 7.4) -0.99048734  Log P -0.5996363 
Molar Refractivity 89.6913 cm3 Polarizability 35.592075 Å3
Polar Surface Area 112.04 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 0.21  LOG S -3.23 
Solubility (Water) 1.91e-01 g/l 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

DrugBank DrugBank
DrugBank - DB01653 external link
Drug information: experimental

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle