12-(2-hydroxyethyl)-2-(1-methylethoxy)-13,14-dihydronaphtho[2,1-a]pyrrolo[3,4-c]carbazol-5(12H)-one

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as pyrrolocarbazoles. These are compounds containing a pyrrolocarbazole moiety, which is a tetracyclic heterocycle which consists of a pyrrole ring fused to a carbazole.

Pyrrolocarbazoles

Organic compounds

Organoheterocyclic compounds

Indoles and derivatives

Carbazoles

Calculated Property

kind Value Source
logP 4.53 ALOGPS
logS -4.9 ALOGPS
Water Solubility 5.79e-03 g/l ALOGPS
logP 4.59 ChemAxon
IUPAC Name 3-(2-hydroxyethyl)-20-(propan-2-yloxy)-3,13-diazahexacyclo[14.8.0.0²,¹⁰.0⁴,⁹.0¹¹,¹⁵.0¹⁷,²²]tetracosa-1(16),2(10),4,6,8,11(15),12,17,19,21-decaen-14-one ChemAxon
Traditional IUPAC Name 3-(2-hydroxyethyl)-20-isopropoxy-3,13-diazahexacyclo[14.8.0.0²,¹⁰.0⁴,⁹.0¹¹,¹⁵.0¹⁷,²²]tetracosa-1(16),2(10),4,6,8,11(15),12,17,19,21-decaen-14-one ChemAxon
Molecular Weight 424.4911 ChemAxon
Monoisotopic Weight 424.178692644 ChemAxon
SMILES CC(C)OC1=CC=C2C(CCC3=C2C2=C(C=NC2=O)C2=C3N(CCO)C3=CC=CC=C23)=C1 ChemAxon
Molecular Formula C27H24N2O3 ChemAxon
InChI InChI=1S/C27H24N2O3/c1-15(2)32-17-8-10-18-16(13-17)7-9-20-23(18)25-21(14-28-27(25)31)24-19-5-3-4-6-22(19)29(11-12-30)26(20)24/h3-6,8,10,13-15,30H,7,9,11-12H2,1-2H3 ChemAxon
InChIKey InChIKey=FGKKIHITEICGMN-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 63.82 ChemAxon
Refractivity 126.33 ChemAxon
Polarizability 48.27 ChemAxon
Rotatable Bond Count 4 ChemAxon
H Bond Acceptor Count 4 ChemAxon
H Bond Donor Count 1 ChemAxon
pKa (strongest acidic) 15.46 ChemAxon
pKa (strongest basic) 0.48 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 6 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Mitogen-activated protein kinase kinase kinase 9 : in Human