2-[(9H-fluoren-9-ylmethoxy)carbonyl]-6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-1-carboxylic acid

• ChemBase ID: 39252
• Molecular Formular: C28H24N2O5
• Molecular Mass: 468.50056
• Monoisotopic Mass: 468.16852188
• SMILES: c1(ccc2c(c1)c1c([nH]2)C(C(=O)O)N(CC1)C(=O)OCC1c2c(c3c1cccc3)cccc2)OC
• Canonical SMILES: COc1ccc2c(c1)c1CCN(C(c1[nH]2)C(=O)O)C(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C28H24N2O5/c1-34-16-10-11-24-22(14-16)21-12-13-30(26(27(31)32)25(21)29-24)28(33)35-15-23-19-8-4-2-6-17(19)18-7-3-5-9-20(18)23/h2-11,14,23,26,29H,12-13,15H2,1H3,(H,31,32)
• InChIKey: JUENHMAHPHBWKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(9H-fluoren-9-ylmethoxy)carbonyl]-6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-1-carboxylic acid
• IUPAC Traditional name: 2-[(9H-fluoren-9-ylmethoxy)carbonyl]-6-methoxy-1H,3H,4H,9H-pyrido[3,4-b]indole-1-carboxylic acid
• Synonyms: Fmoc-DL-6-methoxy-1,2,3,4-tetrahydronorharman-1-carboxylic acid

Database IDs

• MDL Number: MFCD02682414
• PubChem SID: 161002559
• PubChem CID: 46737446

CALCULATED PROPERTIES

• Acid pKa: 3.6373773
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6783512
• LogD (pH = 7.4): 1.2080106
• Log P: 4.5376387
• Molar Refractivity: 130.0746 cm^3
• Polarizability: 52.425117 Å^3
• Polar Surface Area: 91.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false