3-(4-methoxy-1H-indol-1-yl)-1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}propan-1-one

• ChemBase ID: 225551
• Molecular Formular: C23H23N3O2
• Molecular Mass: 373.44762
• Monoisotopic Mass: 373.17902699
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CCn1c2c(cc1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1ccn2CCC(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C23H23N3O2/c1-28-22-8-4-7-21-17(22)9-12-25(21)14-11-23(27)26-13-10-20-18(15-26)16-5-2-3-6-19(16)24-20/h2-9,12,24H,10-11,13-15H2,1H3
• InChIKey: AOVAFCPLRPKZQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxy-1H-indol-1-yl)-1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}propan-1-one
• IUPAC Traditional name: 3-(4-methoxyindol-1-yl)-1-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}propan-1-one

Database IDs

• PubChem SID: 164281461
• PubChem CID: 71753339

CALCULATED PROPERTIES

• Acid pKa: 15.514254
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0478413
• LogD (pH = 7.4): 3.0478415
• Log P: 3.0478415
• Molar Refractivity: 109.9006 cm^3
• Polarizability: 44.43821 Å^3
• Polar Surface Area: 50.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds