4-(1-methyl-1H-indol-3-yl)-N-[(1-methyl-1H-pyrrol-2-yl)methyl]butanamide

• ChemBase ID: 226221
• Molecular Formular: C19H23N3O
• Molecular Mass: 309.40542
• Monoisotopic Mass: 309.18411237
• SMILES: n1(cc(c2c1cccc2)CCCC(=O)NCc1n(ccc1)C)C
• Canonical SMILES: O=C(NCc1cccn1C)CCCc1cn(c2c1cccc2)C
• InChI: InChI=1S/C19H23N3O/c1-21-12-6-8-16(21)13-20-19(23)11-5-7-15-14-22(2)18-10-4-3-9-17(15)18/h3-4,6,8-10,12,14H,5,7,11,13H2,1-2H3,(H,20,23)
• InChIKey: AVQKSJPJTVTJPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-methyl-1H-indol-3-yl)-N-[(1-methyl-1H-pyrrol-2-yl)methyl]butanamide
• IUPAC Traditional name: 4-(1-methylindol-3-yl)-N-[(1-methylpyrrol-2-yl)methyl]butanamide

Database IDs

• PubChem SID: 164282131
• PubChem CID: 71692185

CALCULATED PROPERTIES

• Acid pKa: 15.993762
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1873372
• LogD (pH = 7.4): 3.1873374
• Log P: 3.1873374
• Molar Refractivity: 93.4153 cm^3
• Polarizability: 36.805683 Å^3
• Polar Surface Area: 38.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds