N-[3-(dimethylamino)propyl]-6-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)hexanamide

• ChemBase ID: 220973
• Molecular Formular: C23H35N5O2
• Molecular Mass: 413.5563
• Monoisotopic Mass: 413.27907539
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCCCCC(=O)NCCCN(C)C)C2
• Canonical SMILES: CN(CCCNC(=O)CCCCCNC(=O)N1CCc2c(C1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C23H35N5O2/c1-27(2)15-8-14-24-22(29)11-4-3-7-13-25-23(30)28-16-12-19-18-9-5-6-10-20(18)26-21(19)17-28/h5-6,9-10,26H,3-4,7-8,11-17H2,1-2H3,(H,24,29)(H,25,30)
• InChIKey: YKGMWRQSSMFAKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethylamino)propyl]-6-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)hexanamide
• IUPAC Traditional name: N-[3-(dimethylamino)propyl]-6-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonylamino}hexanamide

Database IDs

• PubChem SID: 164276883
• PubChem CID: 42507081

CALCULATED PROPERTIES

• Acid pKa: 15.049455
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.8454025
• LogD (pH = 7.4): -0.41420218
• Log P: 1.4784514
• Molar Refractivity: 121.0633 cm^3
• Polarizability: 47.504993 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds