(3S)-1-[3-methoxy-4-(octyloxy)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

• ChemBase ID: 198334
• Molecular Formular: C27H34N2O4
• Molecular Mass: 450.56986
• Monoisotopic Mass: 450.25185758
• SMILES: c12c(c3c([nH]1)cccc3)C[C@H](NC2c1cc(c(cc1)OCCCCCCCC)OC)C(=O)O
• Canonical SMILES: CCCCCCCCOc1ccc(cc1OC)C1N[C@@H](Cc2c1[nH]c1c2cccc1)C(=O)O
• InChI: InChI=1S/C27H34N2O4/c1-3-4-5-6-7-10-15-33-23-14-13-18(16-24(23)32-2)25-26-20(17-22(29-25)27(30)31)19-11-8-9-12-21(19)28-26/h8-9,11-14,16,22,25,28-29H,3-7,10,15,17H2,1-2H3,(H,30,31)/t22-,25?/m0/s1
• InChIKey: PMFGUSIDXULIJE-XADRRFQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-[3-methoxy-4-(octyloxy)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• IUPAC Traditional name: (3S)-1-[3-methoxy-4-(octyloxy)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

Database IDs

• PubChem SID: 164254244
• PubChem CID: 16399159

CALCULATED PROPERTIES

• Acid pKa: 1.4683757
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.3847408
• LogD (pH = 7.4): 3.3264506
• Log P: 3.3852203
• Molar Refractivity: 128.8963 cm^3
• Polarizability: 51.72792 Å^3
• Polar Surface Area: 83.58 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds