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

• ChemBase ID: 227941
• Molecular Formular: C20H19N3O2
• Molecular Mass: 333.38376
• Monoisotopic Mass: 333.14772686
• SMILES: c12ccn(c2cccc1C(=O)Nc1c2c([nH]cc2)ccc1)CCOC
• Canonical SMILES: COCCn1ccc2c1cccc2C(=O)Nc1cccc2c1cc[nH]2
• InChI: InChI=1S/C20H19N3O2/c1-25-13-12-23-11-9-14-15(4-2-7-19(14)23)20(24)22-18-6-3-5-17-16(18)8-10-21-17/h2-11,21H,12-13H2,1H3,(H,22,24)
• InChIKey: UCUPFPHSABJYDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283851
• PubChem CID: 71755062

CALCULATED PROPERTIES

• Acid pKa: 11.192739
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4393544
• LogD (pH = 7.4): 3.4392886
• Log P: 3.4393551
• Molar Refractivity: 99.7047 cm^3
• Polarizability: 39.546375 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