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

• ChemBase ID: 220905
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCC(=O)NCCCN(C)C)C2
• Canonical SMILES: CN(CCCNC(=O)CNC(=O)N1CCc2c(C1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C19H27N5O2/c1-23(2)10-5-9-20-18(25)12-21-19(26)24-11-8-15-14-6-3-4-7-16(14)22-17(15)13-24/h3-4,6-7,22H,5,8-13H2,1-2H3,(H,20,25)(H,21,26)
• InChIKey: MRMNYYQTTHLSJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276815
• PubChem CID: 42506997

CALCULATED PROPERTIES

• Acid pKa: 14.887453
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.2602122
• LogD (pH = 7.4): -1.8290132
• Log P: 0.063640095
• Molar Refractivity: 102.4069 cm^3
• Polarizability: 40.131737 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds