acetic acid methyl (1S,3'S)-2',3',4',9'-tetrahydrospiro[cyclopentane-1,1'-pyrido[3,4-b]indole]-3'-carboxylate

• ChemBase ID: 193078
• Molecular Formular: C19H24N2O4
• Molecular Mass: 344.40486
• Monoisotopic Mass: 344.17360726
• SMILES: c12c(c3c([nH]1)cccc3)C[C@H](NC12CCCC1)C(=O)OC.C(=O)(O)C
• Canonical SMILES: CC(=O)O.COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2C2(N1)CCCC2
• InChI: InChI=1S/C17H20N2O2.C2H4O2/c1-21-16(20)14-10-12-11-6-2-3-7-13(11)18-15(12)17(19-14)8-4-5-9-17;1-2(3)4/h2-3,6-7,14,18-19H,4-5,8-10H2,1H3;1H3,(H,3,4)/t14-;/m0./s1
• InChIKey: XLTOFYVPDKPPGY-UQKRIMTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: acetic acid methyl (1S,3'S)-2',3',4',9'-tetrahydrospiro[cyclopentane-1,1'-pyrido[3,4-b]indole]-3'-carboxylate
• IUPAC Traditional name: acetic acid methyl (1S,3'S)-2',3',4',9'-tetrahydrospiro[cyclopentane-1,1'-pyrido[3,4-b]indole]-3'-carboxylate

Database IDs

• PubChem SID: 164248988
• PubChem CID: 52993766

CALCULATED PROPERTIES

• Acid pKa: 15.217327
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3782797
• LogD (pH = 7.4): 2.6984675
• Log P: 2.7045505
• Molar Refractivity: 80.4814 cm^3
• Polarizability: 32.947216 Å^3
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: CH3COOH
• Classification: Rare Derivatives of Natural Compounds