N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-(1H-indol-3-yl)butanamide

• ChemBase ID: 220299
• Molecular Formular: C22H22ClN3O
• Molecular Mass: 379.88258
• Monoisotopic Mass: 379.14514002
• SMILES: [nH]1cc(c2c1ccc(c2)Cl)CCNC(=O)CCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(NCCc1c[nH]c2c1cc(Cl)cc2)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H22ClN3O/c23-17-8-9-21-19(12-17)16(14-26-21)10-11-24-22(27)7-3-4-15-13-25-20-6-2-1-5-18(15)20/h1-2,5-6,8-9,12-14,25-26H,3-4,7,10-11H2,(H,24,27)
• InChIKey: XOABXALMUPWODZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-(1H-indol-3-yl)butanamide
• IUPAC Traditional name: N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-(1H-indol-3-yl)butanamide

Database IDs

• PubChem SID: 164276209
• PubChem CID: 17572121

CALCULATED PROPERTIES

• Acid pKa: 15.277008
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 4.7315674
• LogD (pH = 7.4): 4.731568
• Log P: 4.731568
• Molar Refractivity: 109.6319 cm^3
• Polarizability: 44.49821 Å^3
• Polar Surface Area: 60.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds