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

• ChemBase ID: 227193
• Molecular Formular: C25H37N3O2
• Molecular Mass: 411.58018
• Monoisotopic Mass: 411.28857744
• SMILES: n1(cc(c2c1cccc2)CCCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)CCOC
• Canonical SMILES: COCCn1cc(c2c1cccc2)CCCC(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C25H37N3O2/c1-30-17-16-28-19-21(22-10-2-3-12-24(22)28)8-6-13-25(29)26-18-20-9-7-15-27-14-5-4-11-23(20)27/h2-3,10,12,19-20,23H,4-9,11,13-18H2,1H3,(H,26,29)/t20-,23+/m0/s1
• InChIKey: PLWPDPZUFSROQM-NZQKXSOJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283103
• PubChem CID: 71754325

CALCULATED PROPERTIES

• Acid pKa: 16.12345
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.25819632
• LogD (pH = 7.4): 1.5777816
• Log P: 3.6314242
• Molar Refractivity: 122.2957 cm^3
• Polarizability: 48.75329 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds