methyl 3-[(dimethylamino)methyl]-1H-indole-7-carboxylate

• ChemBase ID: 184474
• Molecular Formular: C13H16N2O2
• Molecular Mass: 232.27834
• Monoisotopic Mass: 232.12117776
• SMILES: c12c(C(=O)OC)cccc2c(c[nH]1)CN(C)C
• Canonical SMILES: COC(=O)c1cccc2c1[nH]cc2CN(C)C
• InChI: InChI=1S/C13H16N2O2/c1-15(2)8-9-7-14-12-10(9)5-4-6-11(12)13(16)17-3/h4-7,14H,8H2,1-3H3
• InChIKey: HGGIKRSAASRUGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(dimethylamino)methyl]-1H-indole-7-carboxylate
• IUPAC Traditional name: methyl 3-[(dimethylamino)methyl]-1H-indole-7-carboxylate

Database IDs

• PubChem SID: 164240384
• PubChem CID: 928675

CALCULATED PROPERTIES

• Acid pKa: 13.89382
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2378056
• LogD (pH = 7.4): 0.2981458
• Log P: 2.0168815
• Molar Refractivity: 67.7125 cm^3
• Polarizability: 27.019365 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds