tert-butyl 2-(5-formyl-4-methoxy-1H-pyrrol-2-yl)-1H-indole-1-carboxylate

• ChemBase ID: 298495
• Molecular Formular: C19H20N2O4
• Molecular Mass: 340.3731
• Monoisotopic Mass: 340.14230713
• SMILES: C(=O)(OC(C)(C)C)n1c(cc2ccccc12)c1cc(c([nH]1)C=O)OC
• Canonical SMILES: O=Cc1[nH]c(cc1OC)c1cc2c(n1C(=O)OC(C)(C)C)cccc2
• InChI: InChI=1S/C19H20N2O4/c1-19(2,3)25-18(23)21-15-8-6-5-7-12(15)9-16(21)13-10-17(24-4)14(11-22)20-13/h5-11,20H,1-4H3
• InChIKey: GCEFDCVHLHSYRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(5-formyl-4-methoxy-1H-pyrrol-2-yl)-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-(5-formyl-4-methoxy-1H-pyrrol-2-yl)indole-1-carboxylate
• Synonyms: 1-Boc-2-(5-formyl-4-methoxy-2-pyrrolyl)indole; 5-(1-Boc-2-indolyl)-3-methoxypyrrole-2-carboxaldehyde; 5-(2-吲哚基)-3-甲氧基吡咯-2-甲醛

Database IDs

• MDL Number: MFCD20527210
• PubChem SID: 180684026
• PubChem CID: 71504275

CALCULATED PROPERTIES

• Acid pKa: 11.88377
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1070116
• LogD (pH = 7.4): 3.1069992
• Log P: 3.1070116
• Molar Refractivity: 94.4187 cm^3
• Polarizability: 38.562717 Å^3
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%