methyl 3H-benzo[e]indole-2-carboxylate

• ChemBase ID: 240415
• Molecular Formular: C14H11NO2
• Molecular Mass: 225.24264
• Monoisotopic Mass: 225.0789786
• SMILES: c1(cc2c([nH]1)ccc1c2cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]c2c(c1)c1ccccc1cc2
• InChI: InChI=1S/C14H11NO2/c1-17-14(16)13-8-11-10-5-3-2-4-9(10)6-7-12(11)15-13/h2-8,15H,1H3
• InChIKey: UGJMOZWQIMQPKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3H-benzo[e]indole-2-carboxylate
• IUPAC Traditional name: methyl 3H-benzo[e]indole-2-carboxylate
• Synonyms: methyl 3H-benzo[e]indole-2-carboxylate

Database IDs

• MDL Number: MFCD06653376
• PubChem SID: 164296325
• PubChem CID: 4715275

CALCULATED PROPERTIES

• Acid pKa: 11.079649
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9849617
• LogD (pH = 7.4): 2.984883
• Log P: 2.9849627
• Molar Refractivity: 65.4975 cm^3
• Polarizability: 27.557194 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.683

Product Information

• Purity: 95%