(2R,3S)-3-(2,3-dihydro-1H-indole-1-carbonyl)-8,8-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalene-2-carboxylic acid

• ChemBase ID: 189348
• Molecular Formular: C22H27NO3
• Molecular Mass: 353.45468
• Monoisotopic Mass: 353.19909373
• SMILES: N1(C(=O)[C@@H]2[C@@H](CC3=C(C2)CCCC3(C)C)C(=O)O)c2c(CC1)cccc2
• Canonical SMILES: OC(=O)[C@@H]1CC2=C(C[C@@H]1C(=O)N1CCc3c1cccc3)CCCC2(C)C
• InChI: InChI=1S/C22H27NO3/c1-22(2)10-5-7-15-12-16(17(21(25)26)13-18(15)22)20(24)23-11-9-14-6-3-4-8-19(14)23/h3-4,6,8,16-17H,5,7,9-13H2,1-2H3,(H,25,26)/t16-,17+/m0/s1
• InChIKey: USTKQPQMUYZSCJ-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S)-3-(2,3-dihydro-1H-indole-1-carbonyl)-8,8-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalene-2-carboxylic acid
• IUPAC Traditional name: (2R,3S)-3-(2,3-dihydroindole-1-carbonyl)-8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid

Database IDs

• PubChem SID: 164245258
• PubChem CID: 1152982

CALCULATED PROPERTIES

• Acid pKa: 4.495094
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5438766
• LogD (pH = 7.4): 0.77549154
• Log P: 3.5884361
• Molar Refractivity: 100.8927 cm^3
• Polarizability: 39.068394 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds