ethyl 7-amino-2H,5H-[1,3]dioxolo[4,5-f]indole-6-carboxylate

• ChemBase ID: 194343
• Molecular Formular: C12H12N2O4
• Molecular Mass: 248.23468
• Monoisotopic Mass: 248.07970687
• SMILES: c1([nH]c2c(c1N)cc1c(c2)OCO1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1N)cc1c(c2)OCO1
• InChI: InChI=1S/C12H12N2O4/c1-2-16-12(15)11-10(13)6-3-8-9(18-5-17-8)4-7(6)14-11/h3-4,14H,2,5,13H2,1H3
• InChIKey: KWNIRQADTJXGGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-amino-2H,5H-[1,3]dioxolo[4,5-f]indole-6-carboxylate
• IUPAC Traditional name: ethyl 7-amino-2H,5H-[1,3]dioxolo[4,5-f]indole-6-carboxylate

Database IDs

• PubChem SID: 164250253
• PubChem CID: 906779

CALCULATED PROPERTIES

• Acid pKa: 14.349283
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7966014
• LogD (pH = 7.4): 1.7966013
• Log P: 1.7966014
• Molar Refractivity: 64.2632 cm^3
• Polarizability: 25.421434 Å^3
• Polar Surface Area: 86.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds