[2-(1-Amino-2-Hydroxy-Propyl)-4-(1h-Indol-3-Ylmethylene)-5-Oxo-4,5-Dihydro-Imidazol-1-Yl]-Acetaldehyde

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.

Indoles

Organic compounds

Organoheterocyclic compounds

Indoles and derivatives

Indoles

Calculated Property

kind Value Source
logP 0.99 ALOGPS
logS -3.4 ALOGPS
Water Solubility 1.21e-01 g/l ALOGPS
logP -0.59 ChemAxon
IUPAC Name 2-[(4Z)-2-[(1S,2S)-1-amino-2-hydroxypropyl]-4-(indol-3-ylmethylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetaldehyde ChemAxon
Traditional IUPAC Name 2-[(4Z)-2-[(1S,2S)-1-amino-2-hydroxypropyl]-4-(indol-3-ylmethylidene)-5-oxoimidazol-1-yl]acetaldehyde ChemAxon
Molecular Weight 325.3419 ChemAxon
Monoisotopic Weight 325.13006543 ChemAxon
SMILES C[C@H](O)[C@@H](N)C1=NC(=C/c2cnc3ccccc23)C(=O)N1CC=O ChemAxon
Molecular Formula C17H17N4O3 ChemAxon
InChI InChI=1S/C17H17N4O3/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/h2-5,7-10,15,23H,6,18H2,1H3/b14-8-/t10-,15+/m0/s1 ChemAxon
InChIKey InChIKey=LSZBNIBVISMGSN-ZWUDRCEUSA-N ChemAxon
Polar Surface Area (PSA) 108.88 ChemAxon
Refractivity 88.56 ChemAxon
Polarizability 34.11 ChemAxon
Rotatable Bond Count 5 ChemAxon
H Bond Acceptor Count 6 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 13.52 ChemAxon
pKa (strongest basic) 7.36 ChemAxon
Physiological Charge 1 ChemAxon
Number of Rings 3 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 0 ChemAxon