2-chloro-N-({[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamoyl}methyl)acetamide

• ChemBase ID: 202853
• Molecular Formular: C15H18ClN3O3
• Molecular Mass: 323.77472
• Monoisotopic Mass: 323.10366913
• SMILES: [nH]1cc(c2c1ccc(c2)OC)CCNC(=O)CNC(=O)CCl
• Canonical SMILES: COc1cc2c(CCNC(=O)CNC(=O)CCl)c[nH]c2cc1
• InChI: InChI=1S/C15H18ClN3O3/c1-22-11-2-3-13-12(6-11)10(8-18-13)4-5-17-15(21)9-19-14(20)7-16/h2-3,6,8,18H,4-5,7,9H2,1H3,(H,17,21)(H,19,20)
• InChIKey: CIPWISZBSINZLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-({[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamoyl}methyl)acetamide
• IUPAC Traditional name: 2-chloro-N-({[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamoyl}methyl)acetamide

Database IDs

• PubChem SID: 164258763
• PubChem CID: 1764893

CALCULATED PROPERTIES

• Acid pKa: 10.441409
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.57966894
• LogD (pH = 7.4): 0.57932377
• Log P: 0.57967335
• Molar Refractivity: 83.8366 cm^3
• Polarizability: 33.34896 Å^3
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds