1,3,4,9-Tetrahydro-2-(Hydroxybenzoyl)-9-[(4-Hydroxyphenyl)Methyl]-6-Methoxy-2h-Pyrido[3,4-B]Indole

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as beta carbolines. These are compounds containing a 9H-pyrido[3,4-b]indole moiety.

Beta carbolines

Organic compounds

Organoheterocyclic compounds

Indoles and derivatives

Pyridoindoles

Calculated Property

kind Value Source
logP 4.33 ALOGPS
logS -4.6 ALOGPS
Water Solubility 9.82e-03 g/l ALOGPS
logP 4.4 ChemAxon
IUPAC Name 4-{[2-(4-hydroxybenzoyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-9-yl]methyl}phenol ChemAxon
Traditional IUPAC Name 4-hydroxybenzamide ChemAxon
Molecular Weight 398.4538 ChemAxon
Monoisotopic Weight 398.16304258 ChemAxon
SMILES OC1=CC=C(CN2C3=C(CCN(C3)C(=O)C3=CC=C(O)C=C3)C3=CC=CC=C23)C=C1 ChemAxon
Molecular Formula C25H22N2O3 ChemAxon
InChI InChI=1S/C25H22N2O3/c28-19-9-5-17(6-10-19)15-27-23-4-2-1-3-21(23)22-13-14-26(16-24(22)27)25(30)18-7-11-20(29)12-8-18/h1-12,28-29H,13-16H2 ChemAxon
InChIKey InChIKey=ADXYEWMDAGIULV-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 65.7 ChemAxon
Refractivity 117.29 ChemAxon
Polarizability 43.58 ChemAxon
Rotatable Bond Count 3 ChemAxon
H Bond Acceptor Count 3 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 8.45 ChemAxon
pKa (strongest basic) -0.61 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 5 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Enoyl-[acyl-carrier-protein] reductase [NADH] FabI : in Escherichia coli (strain K12)