N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-[1-(propan-2-yl)-1H-indol-3-yl]butanamide

• ChemBase ID: 227198
• Molecular Formular: C25H37N3O
• Molecular Mass: 395.58078
• Monoisotopic Mass: 395.29366282
• SMILES: n1(cc(c2c1cccc2)CCCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)C(C)C
• Canonical SMILES: O=C(NC[C@@H]1CCCN2[C@@H]1CCCC2)CCCc1cn(c2c1cccc2)C(C)C
• InChI: InChI=1S/C25H37N3O/c1-19(2)28-18-21(22-11-3-4-13-24(22)28)9-7-14-25(29)26-17-20-10-8-16-27-15-6-5-12-23(20)27/h3-4,11,13,18-20,23H,5-10,12,14-17H2,1-2H3,(H,26,29)/t20-,23+/m0/s1
• InChIKey: GNZVPDSPCKPLRR-NZQKXSOJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-[1-(propan-2-yl)-1H-indol-3-yl]butanamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-(1-isopropylindol-3-yl)butanamide

Database IDs

• PubChem SID: 164283108
• PubChem CID: 71754330

CALCULATED PROPERTIES

• Acid pKa: 16.293674
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0785549
• LogD (pH = 7.4): 2.39814
• Log P: 4.4517827
• Molar Refractivity: 120.4196 cm^3
• Polarizability: 48.0933 Å^3
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds