ethyl 3-[(E)-[(dimethylamino)methylidene]amino]-5-methoxy-1-methyl-1H-indole-2-carboxylate

• ChemBase ID: 58607
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C(=O)OCC)/N=C/N(C)C
• Canonical SMILES: CCOC(=O)c1c(/N=C/N(C)C)c2c(n1C)ccc(c2)OC
• InChI: InChI=1S/C16H21N3O3/c1-6-22-16(20)15-14(17-10-18(2)3)12-9-11(21-5)7-8-13(12)19(15)4/h7-10H,6H2,1-5H3/b17-10+
• InChIKey: HPBSZXJEPZEIBV-LICLKQGHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(E)-[(dimethylamino)methylidene]amino]-5-methoxy-1-methyl-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 3-[(E)-[(dimethylamino)methylidene]amino]-5-methoxy-1-methylindole-2-carboxylate
• Synonyms: Ethyl 3-{[(1E)-(dimethylamino)methylene]amino}-5-methoxy-1-methyl-1H-indole-2-carboxylate

Database IDs

• MDL Number: MFCD15146536
• PubChem SID: 162063370
• PubChem CID: 46318397

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.38434914
• LogD (pH = 7.4): 1.5729516
• Log P: 2.0245764
• Molar Refractivity: 88.0102 cm^3
• Polarizability: 33.452404 Å^3
• Polar Surface Area: 56.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false