N-[(3-methoxyphenyl)methyl]-2-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)acetamide

• ChemBase ID: 221058
• Molecular Formular: C22H24N4O3
• Molecular Mass: 392.45096
• Monoisotopic Mass: 392.18484065
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCC(=O)NCc1cc(OC)ccc1)C2
• Canonical SMILES: COc1cccc(c1)CNC(=O)CNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C22H24N4O3/c1-29-16-6-4-5-15(11-16)12-23-21(27)13-24-22(28)26-10-9-18-17-7-2-3-8-19(17)25-20(18)14-26/h2-8,11,25H,9-10,12-14H2,1H3,(H,23,27)(H,24,28)
• InChIKey: PRCNNHGLDNTSGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276968
• PubChem CID: 42507184

CALCULATED PROPERTIES

• Acid pKa: 14.612534
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.5518377
• LogD (pH = 7.4): 1.5518377
• Log P: 1.5518377
• Molar Refractivity: 110.5982 cm^3
• Polarizability: 43.347084 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds