N-(1H-indol-5-yl)-1-(2-methoxyethyl)-1H-indole-6-carboxamide

• ChemBase ID: 227550
• Molecular Formular: C20H19N3O2
• Molecular Mass: 333.38376
• Monoisotopic Mass: 333.14772686
• SMILES: c12n(ccc2ccc(C(=O)Nc2cc3c([nH]cc3)cc2)c1)CCOC
• Canonical SMILES: COCCn1ccc2c1cc(cc2)C(=O)Nc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C20H19N3O2/c1-25-11-10-23-9-7-14-2-3-16(13-19(14)23)20(24)22-17-4-5-18-15(12-17)6-8-21-18/h2-9,12-13,21H,10-11H2,1H3,(H,22,24)
• InChIKey: NSPKYIVJVOORGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-5-yl)-1-(2-methoxyethyl)-1H-indole-6-carboxamide
• IUPAC Traditional name: N-(1H-indol-5-yl)-1-(2-methoxyethyl)indole-6-carboxamide

Database IDs

• PubChem SID: 164283460
• PubChem CID: 71754680

CALCULATED PROPERTIES

• Acid pKa: 11.37363
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4393547
• LogD (pH = 7.4): 3.4393113
• Log P: 3.4393551
• Molar Refractivity: 99.7047 cm^3
• Polarizability: 39.541466 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