N-(1H-indol-4-yl)-1-(2-methoxyethyl)-1H-indole-6-carboxamide

• ChemBase ID: 228016
• Molecular Formular: C20H19N3O2
• Molecular Mass: 333.38376
• Monoisotopic Mass: 333.14772686
• SMILES: c12n(ccc2ccc(C(=O)Nc2c3c([nH]cc3)ccc2)c1)CCOC
• Canonical SMILES: COCCn1ccc2c1cc(cc2)C(=O)Nc1cccc2c1cc[nH]2
• InChI: InChI=1S/C20H19N3O2/c1-25-12-11-23-10-8-14-5-6-15(13-19(14)23)20(24)22-18-4-2-3-17-16(18)7-9-21-17/h2-10,13,21H,11-12H2,1H3,(H,22,24)
• InChIKey: GABGEBHTXCATOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-4-yl)-1-(2-methoxyethyl)-1H-indole-6-carboxamide
• IUPAC Traditional name: N-(1H-indol-4-yl)-1-(2-methoxyethyl)indole-6-carboxamide

Database IDs

• PubChem SID: 164283926
• PubChem CID: 71755135

CALCULATED PROPERTIES

• Acid pKa: 11.318567
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4393544
• LogD (pH = 7.4): 3.4393053
• Log P: 3.4393551
• Molar Refractivity: 99.7047 cm^3
• Polarizability: 39.544277 Å^3
• Polar Surface Area: 59.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds