3-(4-methoxy-1H-indol-1-yl)-N-(1-methyl-1H-indol-4-yl)propanamide

• ChemBase ID: 225695
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: c12ccn(c1cccc2NC(=O)CCn1c2c(cc1)c(OC)ccc2)C
• Canonical SMILES: COc1cccc2c1ccn2CCC(=O)Nc1cccc2c1ccn2C
• InChI: InChI=1S/C21H21N3O2/c1-23-12-9-15-17(5-3-6-18(15)23)22-21(25)11-14-24-13-10-16-19(24)7-4-8-20(16)26-2/h3-10,12-13H,11,14H2,1-2H3,(H,22,25)
• InChIKey: RTDOTPJOGBNQDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxy-1H-indol-1-yl)-N-(1-methyl-1H-indol-4-yl)propanamide
• IUPAC Traditional name: 3-(4-methoxyindol-1-yl)-N-(1-methylindol-4-yl)propanamide

Database IDs

• PubChem SID: 164281605
• PubChem CID: 71753473

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 13.199338
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6097486
• LogD (pH = 7.4): 3.609748
• Log P: 3.6097486
• Molar Refractivity: 103.5489 cm^3
• Polarizability: 41.396816 Å^3
• Polar Surface Area: 48.19 Å^2
• Rotatable Bonds: 5

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds