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

• ChemBase ID: 39228
• Molecular Formular: C18H22N2O5
• Molecular Mass: 346.37768
• Monoisotopic Mass: 346.15287181
• SMILES: c1(ccc2c(c1)c1c([nH]2)C(C(=O)O)N(CC1)C(=O)OC(C)(C)C)OC
• Canonical SMILES: COc1ccc2c(c1)c1CCN(C(c1[nH]2)C(=O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H22N2O5/c1-18(2,3)25-17(23)20-8-7-11-12-9-10(24-4)5-6-13(12)19-14(11)15(20)16(21)22/h5-6,9,15,19H,7-8H2,1-4H3,(H,21,22)
• InChIKey: FHHQCFVVCMNABC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02682413
• PubChem SID: 161002535
• PubChem CID: 46737436

CALCULATED PROPERTIES

• Acid pKa: 3.7569313
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6619063
• LogD (pH = 7.4): -0.8759254
• Log P: 2.4057076
• Molar Refractivity: 90.8678 cm^3
• Polarizability: 36.313473 Å^3
• Polar Surface Area: 91.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false