N-[3-(morpholin-4-yl)propyl]-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 204620
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: [nH]1c2c(c3c1cccc3)cc(nc2)C(=O)NCCCN1CCOCC1
• Canonical SMILES: O=C(c1ncc2c(c1)c1ccccc1[nH]2)NCCCN1CCOCC1
• InChI: InChI=1S/C19H22N4O2/c24-19(20-6-3-7-23-8-10-25-11-9-23)17-12-15-14-4-1-2-5-16(14)22-18(15)13-21-17/h1-2,4-5,12-13,22H,3,6-11H2,(H,20,24)
• InChIKey: OXAKSUIMQAPKJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(morpholin-4-yl)propyl]-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC Traditional name: N-[3-(morpholin-4-yl)propyl]-9H-pyrido[3,4-b]indole-3-carboxamide

Database IDs

• PubChem SID: 164260530
• PubChem CID: 1769208

CALCULATED PROPERTIES

• Acid pKa: 12.418143
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.27101156
• LogD (pH = 7.4): 1.0607758
• Log P: 1.1934837
• Molar Refractivity: 96.8774 cm^3
• Polarizability: 39.393093 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds