(3aR,8aR,9aR)-3-({[2-(5-methoxy-1H-indol-3-yl)ethyl]amino}methyl)-5,8a-dimethyl-2H,3H,3aH,4H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one hydrochloride

• ChemBase ID: 192647
• Molecular Formular: C26H35ClN2O3
• Molecular Mass: 459.0207
• Monoisotopic Mass: 458.23362067
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1(C(=C(CCC1)C)C2)C)CNCCc1c2c([nH]c1)ccc(c2)OC.Cl
• Canonical SMILES: COc1ccc2c(c1)c(CCNCC1C(=O)O[C@H]3[C@@H]1CC1=C(C)CCC[C@@]1(C3)C)c[nH]2.Cl
• InChI: InChI=1S/C26H34N2O3.ClH/c1-16-5-4-9-26(2)13-24-20(12-22(16)26)21(25(29)31-24)15-27-10-8-17-14-28-23-7-6-18(30-3)11-19(17)23;/h6-7,11,14,20-21,24,27-28H,4-5,8-10,12-13,15H2,1-3H3;1H/t20-,21?,24-,26-;/m1./s1
• InChIKey: MLSUOSWZIBJCEO-HEQLBCQSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,8aR,9aR)-3-({[2-(5-methoxy-1H-indol-3-yl)ethyl]amino}methyl)-5,8a-dimethyl-2H,3H,3aH,4H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one hydrochloride
• IUPAC Traditional name: (3aR,8aR,9aR)-3-({[2-(5-methoxy-1H-indol-3-yl)ethyl]amino}methyl)-5,8a-dimethyl-3H,3aH,4H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one hydrochloride

Database IDs

• PubChem SID: 164248557
• PubChem CID: 52993751

CALCULATED PROPERTIES

• Acid pKa: 17.443993
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9048192
• LogD (pH = 7.4): 1.7316446
• Log P: 4.1138816
• Molar Refractivity: 122.324 cm^3
• Polarizability: 49.15794 Å^3
• Polar Surface Area: 63.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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