2H,5H-[1,3]dioxolo[4,5-f]indole hydrate

• ChemBase ID: 185719
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: c12cc3c(cc1cc[nH]2)OCO3.O
• Canonical SMILES: C1Oc2c(O1)cc1c(c2)[nH]cc1.O
• InChI: InChI=1S/C9H7NO2.H2O/c1-2-10-7-4-9-8(3-6(1)7)11-5-12-9;/h1-4,10H,5H2;1H2
• InChIKey: XUPDDQMJWCUKHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,5H-[1,3]dioxolo[4,5-f]indole hydrate
• IUPAC Traditional name: 5H-1,3-dioxolo(4,5-f)indole hydrate

Database IDs

• PubChem SID: 164241629
• PubChem CID: 44659994

CALCULATED PROPERTIES

• Acid pKa: 16.610498
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6952413
• LogD (pH = 7.4): 1.6952413
• Log P: 1.6952413
• Molar Refractivity: 42.9114 cm^3
• Polarizability: 17.99307 Å^3
• Polar Surface Area: 34.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: H2O
• Classification: Derivatives & analogs of Natural Compounds