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

• ChemBase ID: 227425
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: c12ccn(c1cccc2NC(=O)c1cc2c(n(cc2)CCOC)cc1)C
• Canonical SMILES: COCCn1ccc2c1ccc(c2)C(=O)Nc1cccc2c1ccn2C
• InChI: InChI=1S/C21H21N3O2/c1-23-10-9-17-18(4-3-5-20(17)23)22-21(25)16-6-7-19-15(14-16)8-11-24(19)12-13-26-2/h3-11,14H,12-13H2,1-2H3,(H,22,25)
• InChIKey: BMGVKMXQPYYCOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283335
• PubChem CID: 71754553

CALCULATED PROPERTIES

• Acid pKa: 11.319641
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6630306
• LogD (pH = 7.4): 3.6629815
• Log P: 3.6630313
• Molar Refractivity: 104.6014 cm^3
• Polarizability: 41.303513 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