N-[2-(5-methoxy-1H-indol-1-yl)ethyl]-1-methyl-1H-indole-5-carboxamide

• ChemBase ID: 225572
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: n1(c2c(cc1)cc(cc2)OC)CCNC(=O)c1cc2c(n(cc2)C)cc1
• Canonical SMILES: COc1ccc2c(c1)ccn2CCNC(=O)c1ccc2c(c1)ccn2C
• InChI: InChI=1S/C21H21N3O2/c1-23-10-7-15-13-17(3-5-19(15)23)21(25)22-9-12-24-11-8-16-14-18(26-2)4-6-20(16)24/h3-8,10-11,13-14H,9,12H2,1-2H3,(H,22,25)
• InChIKey: OSULYFOZUJITOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-methoxy-1H-indol-1-yl)ethyl]-1-methyl-1H-indole-5-carboxamide
• IUPAC Traditional name: N-[2-(5-methoxyindol-1-yl)ethyl]-1-methylindole-5-carboxamide

Database IDs

• PubChem SID: 164281482
• PubChem CID: 71753357

CALCULATED PROPERTIES

• Acid pKa: 14.966805
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3364878
• LogD (pH = 7.4): 3.3364878
• Log P: 3.336488
• Molar Refractivity: 102.5517 cm^3
• Polarizability: 41.177353 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