N-[2-(1H-indol-3-yl)ethyl]-1-(2-methoxyethyl)-1H-indole-4-carboxamide

• ChemBase ID: 226711
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: c12ccn(c1cccc2C(=O)NCCc1c[nH]c2c1cccc2)CCOC
• Canonical SMILES: COCCn1ccc2c1cccc2C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H23N3O2/c1-27-14-13-25-12-10-18-19(6-4-8-21(18)25)22(26)23-11-9-16-15-24-20-7-3-2-5-17(16)20/h2-8,10,12,15,24H,9,11,13-14H2,1H3,(H,23,26)
• InChIKey: GCEHXWOKOXFFSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-1-(2-methoxyethyl)-1H-indole-4-carboxamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-1-(2-methoxyethyl)indole-4-carboxamide

Database IDs

• PubChem SID: 164282621
• PubChem CID: 71753865

CALCULATED PROPERTIES

• Acid pKa: 15.266645
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4349208
• LogD (pH = 7.4): 3.434921
• Log P: 3.434921
• Molar Refractivity: 107.5139 cm^3
• Polarizability: 43.045383 Å^3
• Polar Surface Area: 59.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds