1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-5-ol; but-2-enedioic acid

• ChemBase ID: 103963
• Molecular Formular: C17H22N2O5
• Molecular Mass: 334.36698
• Monoisotopic Mass: 334.15287181
• SMILES: CN1CCC2(C)C1N(C)c1c2cc(O)cc1.OC(=O)/C=C/C(=O)O
• Canonical SMILES: CN1CCC2(C1N(C)c1c2cc(cc1)O)C.OC(=O)/C=C/C(=O)O
• InChI: InChI=1S/C13H18N2O.C4H4O4/c1-13-6-7-14(2)12(13)15(3)11-5-4-9(16)8-10(11)13;5-3(6)1-2-4(7)8/h4-5,8,12,16H,6-7H2,1-3H3;1-2H,(H,5,6)(H,7,8)
• InChIKey: PBZRRADJWNBPNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-5-ol; but-2-enedioic acid
• IUPAC Traditional name: 1,3a,8-trimethyl-2H,3H,8aH-pyrrolo[2,3-b]indol-5-ol; butenedioic acid
• Synonyms: (-)-ESEROLINE FUMARATE

Database IDs

• CAS Number: 104015-29-4
• PubChem SID: 162092422
• PubChem CID: 14107707

CALCULATED PROPERTIES

• Acid pKa: 10.299936
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.205977
• LogD (pH = 7.4): 2.3517056
• Log P: 2.4315763
• Molar Refractivity: 65.6719 cm^3
• Polarizability: 24.95001 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C, Desiccate, Protect from light