N-[1-(2-methoxyethyl)-1H-indol-4-yl]-1-methyl-1H-indole-5-carboxamide

• ChemBase ID: 225299
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: c12ccn(c1cccc2NC(=O)c1cc2c(n(cc2)C)cc1)CCOC
• Canonical SMILES: COCCn1ccc2c1cccc2NC(=O)c1ccc2c(c1)ccn2C
• InChI: InChI=1S/C21H21N3O2/c1-23-10-8-15-14-16(6-7-19(15)23)21(25)22-18-4-3-5-20-17(18)9-11-24(20)12-13-26-2/h3-11,14H,12-13H2,1-2H3,(H,22,25)
• InChIKey: AFLITSCRFPQBFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-methoxyethyl)-1H-indol-4-yl]-1-methyl-1H-indole-5-carboxamide
• IUPAC Traditional name: N-[1-(2-methoxyethyl)indol-4-yl]-1-methylindole-5-carboxamide

Database IDs

• PubChem SID: 164281209
• PubChem CID: 56763513

CALCULATED PROPERTIES

• Acid pKa: 11.314417
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6630306
• LogD (pH = 7.4): 3.662981
• Log P: 3.6630313
• Molar Refractivity: 104.6014 cm^3
• Polarizability: 41.30351 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