N-[1-(2-methoxyethyl)-1H-indol-4-yl]-1-methyl-1H-indole-2-carboxamide

• ChemBase ID: 225463
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)Nc1c2ccn(c2ccc1)CCOC
• Canonical SMILES: COCCn1ccc2c1cccc2NC(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C21H21N3O2/c1-23-18-8-4-3-6-15(18)14-20(23)21(25)22-17-7-5-9-19-16(17)10-11-24(19)12-13-26-2/h3-11,14H,12-13H2,1-2H3,(H,22,25)
• InChIKey: MNSARMVYVSNBLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-methoxyethyl)-1H-indol-4-yl]-1-methyl-1H-indole-2-carboxamide
• IUPAC Traditional name: N-[1-(2-methoxyethyl)indol-4-yl]-1-methylindole-2-carboxamide

Database IDs

• PubChem SID: 164281373
• PubChem CID: 56763660

CALCULATED PROPERTIES

• Acid pKa: 11.904367
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5830321
• LogD (pH = 7.4): 3.5830195
• Log P: 3.5830324
• Molar Refractivity: 104.4789 cm^3
• Polarizability: 41.312065 Å^3
• Polar Surface Area: 48.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds