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

• ChemBase ID: 51224
• Molecular Formular: C27H22N2O4
• Molecular Mass: 438.47458
• Monoisotopic Mass: 438.15795719
• SMILES: N1(C(Cc2c([nH]c3c2cccc3)C1)C(=O)O)C(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: OC(=O)C1Cc2c(CN1C(=O)OCC1c3ccccc3c3c1cccc3)[nH]c1c2cccc1
• InChI: InChI=1S/C27H22N2O4/c30-26(31)25-13-21-20-11-5-6-12-23(20)28-24(21)14-29(25)27(32)33-15-22-18-9-3-1-7-16(18)17-8-2-4-10-19(17)22/h1-12,22,25,28H,13-15H2,(H,30,31)
• InChIKey: IHHULIKSMJSELI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03453207
• PubChem SID: 162055987
• PubChem CID: 4523701

CALCULATED PROPERTIES

• Acid pKa: 3.8616207
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0526025
• LogD (pH = 7.4): 1.4623135
• Log P: 4.69531
• Molar Refractivity: 123.6114 cm^3
• Polarizability: 49.92656 Å^3
• Polar Surface Area: 82.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%