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

• ChemBase ID: 226468
• Molecular Formular: C23H31N3O2
• Molecular Mass: 381.51114
• Monoisotopic Mass: 381.24162725
• SMILES: c1(cn(c2c1cccc2)CCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)C(=O)C
• Canonical SMILES: O=C(CCn1cc(c2c1cccc2)C(=O)C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C23H31N3O2/c1-17(27)20-16-26(22-10-3-2-8-19(20)22)14-11-23(28)24-15-18-7-6-13-25-12-5-4-9-21(18)25/h2-3,8,10,16,18,21H,4-7,9,11-15H2,1H3,(H,24,28)/t18-,21+/m0/s1
• InChIKey: KSVCYGODNLHXNU-GHTZIAJQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282378
• PubChem CID: 71753633

CALCULATED PROPERTIES

• Acid pKa: 15.529464
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.94906896
• LogD (pH = 7.4): 0.370515
• Log P: 2.4241576
• Molar Refractivity: 111.9294 cm^3
• Polarizability: 44.50991 Å^3
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds