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

• ChemBase ID: 226979
• Molecular Formular: C21H29N3O
• Molecular Mass: 339.47446
• Monoisotopic Mass: 339.23106256
• SMILES: n1(ccc2c1cccc2)CCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(CCn1ccc2c1cccc2)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H29N3O/c25-21(11-15-24-14-10-17-6-1-2-8-19(17)24)22-16-18-7-5-13-23-12-4-3-9-20(18)23/h1-2,6,8,10,14,18,20H,3-5,7,9,11-13,15-16H2,(H,22,25)/t18-,20+/m0/s1
• InChIKey: ZZBPFLZSVBWXMG-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282889
• PubChem CID: 71754121

CALCULATED PROPERTIES

• Acid pKa: 16.198997
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.50671643
• LogD (pH = 7.4): 0.81286746
• Log P: 2.8665102
• Molar Refractivity: 101.5266 cm^3
• Polarizability: 40.792843 Å^3
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds