N-[2-(1H-indol-3-yl)ethyl]-N'-(oxolan-2-ylmethyl)ethanediamide

• ChemBase ID: 192465
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)C(=O)NCC1OCCC1
• Canonical SMILES: O=C(C(=O)NCCc1c[nH]c2c1cccc2)NCC1CCCO1
• InChI: InChI=1S/C17H21N3O3/c21-16(17(22)20-11-13-4-3-9-23-13)18-8-7-12-10-19-15-6-2-1-5-14(12)15/h1-2,5-6,10,13,19H,3-4,7-9,11H2,(H,18,21)(H,20,22)
• InChIKey: OSYYOPSSNWIUDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-N'-(oxolan-2-ylmethyl)ethanediamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-N'-(oxolan-2-ylmethyl)ethanediamide

Database IDs

• PubChem SID: 164248375
• PubChem CID: 2933840

CALCULATED PROPERTIES

• Acid pKa: 12.694685
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.1002007
• LogD (pH = 7.4): 1.1001987
• Log P: 1.1002007
• Molar Refractivity: 86.5852 cm^3
• Polarizability: 34.480015 Å^3
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds