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

• ChemBase ID: 226646
• Molecular Formular: C24H35N3O2
• Molecular Mass: 397.5536
• Monoisotopic Mass: 397.27292738
• SMILES: n1(cc(c2c1cccc2)CCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)CCOC
• Canonical SMILES: COCCn1cc(c2c1cccc2)CCC(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C24H35N3O2/c1-29-16-15-27-18-20(21-8-2-3-10-23(21)27)11-12-24(28)25-17-19-7-6-14-26-13-5-4-9-22(19)26/h2-3,8,10,18-19,22H,4-7,9,11-17H2,1H3,(H,25,28)/t19-,22+/m0/s1
• InChIKey: WICSSRSKKWFWKR-SIKLNZKXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282556
• PubChem CID: 71753804

CALCULATED PROPERTIES

• Acid pKa: 16.037552
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.18637167
• LogD (pH = 7.4): 1.1332129
• Log P: 3.1868556
• Molar Refractivity: 117.6947 cm^3
• Polarizability: 46.90782 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds