N-[2-(3,4-dimethoxyphenyl)ethyl]-3-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)propanamide

• ChemBase ID: 221000
• Molecular Formular: C25H30N4O4
• Molecular Mass: 450.5301
• Monoisotopic Mass: 450.22670546
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCC(=O)NCCc1cc(c(cc1)OC)OC)C2
• Canonical SMILES: COc1cc(CCNC(=O)CCNC(=O)N2CCc3c(C2)[nH]c2c3cccc2)ccc1OC
• InChI: InChI=1S/C25H30N4O4/c1-32-22-8-7-17(15-23(22)33-2)9-12-26-24(30)10-13-27-25(31)29-14-11-19-18-5-3-4-6-20(18)28-21(19)16-29/h3-8,15,28H,9-14,16H2,1-2H3,(H,26,30)(H,27,31)
• InChIKey: SPWDLJAQRIKJKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)propanamide
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonylamino}propanamide

Database IDs

• PubChem SID: 164276910
• PubChem CID: 42507120

CALCULATED PROPERTIES

• Acid pKa: 14.814957
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9198403
• LogD (pH = 7.4): 1.9198403
• Log P: 1.9198403
• Molar Refractivity: 126.5158 cm^3
• Polarizability: 49.55073 Å^3
• Polar Surface Area: 95.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds