1-[(4aS,9bR)-2,8-dimethyl-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indol-5-yl]-2-[(3-hydroxypropyl)amino]ethan-1-one

• ChemBase ID: 198099
• Molecular Formular: C18H27N3O2
• Molecular Mass: 317.42588
• Monoisotopic Mass: 317.21032712
• SMILES: N1([C@@H]2[C@H](c3c1ccc(c3)C)CN(CC2)C)C(=O)CNCCCO
• Canonical SMILES: OCCCNCC(=O)N1c2ccc(cc2[C@H]2[C@@H]1CCN(C2)C)C
• InChI: InChI=1S/C18H27N3O2/c1-13-4-5-16-14(10-13)15-12-20(2)8-6-17(15)21(16)18(23)11-19-7-3-9-22/h4-5,10,15,17,19,22H,3,6-9,11-12H2,1-2H3/t15-,17-/m0/s1
• InChIKey: YVHMDUOTURLDTR-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aS,9bR)-2,8-dimethyl-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indol-5-yl]-2-[(3-hydroxypropyl)amino]ethan-1-one
• IUPAC Traditional name: 1-[(4aS,9bR)-2,8-dimethyl-1H,3H,4H,4aH,9bH-pyrido[4,3-b]indol-5-yl]-2-[(3-hydroxypropyl)amino]ethanone

Database IDs

• PubChem SID: 164254009
• PubChem CID: 7001018

CALCULATED PROPERTIES

• Acid pKa: 15.924649
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.1952143
• LogD (pH = 7.4): -1.7003607
• Log P: 0.13343976
• Molar Refractivity: 92.2746 cm^3
• Polarizability: 35.756203 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds