N-[2-(1H-indol-3-yl)ethyl]-1-(2-methoxyethyl)-1H-indole-5-carboxamide

• ChemBase ID: 228060
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: n1(c2c(cc1)cc(C(=O)NCCc1c[nH]c3c1cccc3)cc2)CCOC
• Canonical SMILES: COCCn1ccc2c1ccc(c2)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H23N3O2/c1-27-13-12-25-11-9-16-14-17(6-7-21(16)25)22(26)23-10-8-18-15-24-20-5-3-2-4-19(18)20/h2-7,9,11,14-15,24H,8,10,12-13H2,1H3,(H,23,26)
• InChIKey: TVXMHURZPMOZOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-1-(2-methoxyethyl)-1H-indole-5-carboxamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-1-(2-methoxyethyl)indole-5-carboxamide

Database IDs

• PubChem SID: 164283970
• PubChem CID: 71755178

CALCULATED PROPERTIES

• Acid pKa: 14.954943
• 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: 43.040504 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