N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(6-chloro-1H-indol-1-yl)propanamide

• ChemBase ID: 227077
• Molecular Formular: C21H28ClN3O
• Molecular Mass: 373.91952
• Monoisotopic Mass: 373.19209021
• SMILES: n1(c2c(cc1)ccc(c2)Cl)CCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(CCn1ccc2c1cc(Cl)cc2)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H28ClN3O/c22-18-7-6-16-8-12-25(20(16)14-18)13-9-21(26)23-15-17-4-3-11-24-10-2-1-5-19(17)24/h6-8,12,14,17,19H,1-5,9-11,13,15H2,(H,23,26)/t17-,19+/m0/s1
• InChIKey: ZSHIVKAYJWYOFH-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(6-chloro-1H-indol-1-yl)propanamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(6-chloroindol-1-yl)propanamide

Database IDs

• PubChem SID: 164282987
• PubChem CID: 71754214

CALCULATED PROPERTIES

• Acid pKa: 15.419573
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.09732823
• LogD (pH = 7.4): 1.4169122
• Log P: 3.4705548
• Molar Refractivity: 106.3314 cm^3
• Polarizability: 42.62004 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