N-(1H-indol-4-yl)-4-(1-methyl-1H-indol-3-yl)butanamide

• ChemBase ID: 226085
• Molecular Formular: C21H21N3O
• Molecular Mass: 331.41094
• Monoisotopic Mass: 331.16846231
• SMILES: n1(cc(c2c1cccc2)CCCC(=O)Nc1c2c([nH]cc2)ccc1)C
• Canonical SMILES: O=C(Nc1cccc2c1cc[nH]2)CCCc1cn(c2c1cccc2)C
• InChI: InChI=1S/C21H21N3O/c1-24-14-15(16-7-2-3-10-20(16)24)6-4-11-21(25)23-19-9-5-8-18-17(19)12-13-22-18/h2-3,5,7-10,12-14,22H,4,6,11H2,1H3,(H,23,25)
• InChIKey: HGBYWLPULCDSMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281995
• PubChem CID: 71692064

CALCULATED PROPERTIES

• Acid pKa: 13.26457
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 4.3556333
• LogD (pH = 7.4): 4.355633
• Log P: 4.3556333
• Molar Refractivity: 101.9146 cm^3
• Polarizability: 40.770638 Å^3
• Polar Surface Area: 49.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds