3-(1H-indol-1-yl)-N-[1-(2-methoxyethyl)-1H-indol-4-yl]propanamide

• ChemBase ID: 225643
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: c12ccn(c1cccc2NC(=O)CCn1ccc2c1cccc2)CCOC
• Canonical SMILES: COCCn1ccc2c1cccc2NC(=O)CCn1ccc2c1cccc2
• InChI: InChI=1S/C22H23N3O2/c1-27-16-15-25-13-10-18-19(6-4-8-21(18)25)23-22(26)11-14-24-12-9-17-5-2-3-7-20(17)24/h2-10,12-13H,11,14-16H2,1H3,(H,23,26)
• InChIKey: RQMGWSFWRYLUKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-1-yl)-N-[1-(2-methoxyethyl)-1H-indol-4-yl]propanamide
• IUPAC Traditional name: 3-(indol-1-yl)-N-[1-(2-methoxyethyl)indol-4-yl]propanamide

Database IDs

• PubChem SID: 164281553
• PubChem CID: 71753423

CALCULATED PROPERTIES

• Acid pKa: 13.198915
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7204444
• LogD (pH = 7.4): 3.7204437
• Log P: 3.7204444
• Molar Refractivity: 108.1292 cm^3
• Polarizability: 43.25708 Å^3
• Polar Surface Area: 48.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds