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

• ChemBase ID: 225601
• Molecular Formular: C22H21N3O2
• Molecular Mass: 359.42104
• Monoisotopic Mass: 359.16337693
• SMILES: c1(cn(c2c1cccc2)CCC(=O)Nc1c2ccn(c2ccc1)C)C(=O)C
• Canonical SMILES: O=C(Nc1cccc2c1ccn2C)CCn1cc(c2c1cccc2)C(=O)C
• InChI: InChI=1S/C22H21N3O2/c1-15(26)18-14-25(21-8-4-3-6-16(18)21)13-11-22(27)23-19-7-5-9-20-17(19)10-12-24(20)2/h3-10,12,14H,11,13H2,1-2H3,(H,23,27)
• InChIKey: NCARXORGGLJYRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281511
• PubChem CID: 71753385

CALCULATED PROPERTIES

• Acid pKa: 13.19804
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3250673
• LogD (pH = 7.4): 3.3250668
• Log P: 3.3250673
• Molar Refractivity: 107.4885 cm^3
• Polarizability: 42.617043 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds