N-[2-(4-methoxy-1H-indol-1-yl)ethyl]-1-methyl-1H-indole-4-carboxamide

• ChemBase ID: 226476
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: c12ccn(c1cccc2C(=O)NCCn1c2c(cc1)c(OC)ccc2)C
• Canonical SMILES: COc1cccc2c1ccn2CCNC(=O)c1cccc2c1ccn2C
• InChI: InChI=1S/C21H21N3O2/c1-23-12-9-15-16(5-3-6-18(15)23)21(25)22-11-14-24-13-10-17-19(24)7-4-8-20(17)26-2/h3-10,12-13H,11,14H2,1-2H3,(H,22,25)
• InChIKey: AZHOTPUSZVVIPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxy-1H-indol-1-yl)ethyl]-1-methyl-1H-indole-4-carboxamide
• IUPAC Traditional name: N-[2-(4-methoxyindol-1-yl)ethyl]-1-methylindole-4-carboxamide

Database IDs

• PubChem SID: 164282386
• PubChem CID: 71753641

CALCULATED PROPERTIES

• Acid pKa: 15.311855
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3364878
• LogD (pH = 7.4): 3.336488
• Log P: 3.336488
• Molar Refractivity: 102.5517 cm^3
• Polarizability: 41.186287 Å^3
• Polar Surface Area: 48.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds