3-[5-(benzyloxy)-1H-indol-1-yl]-N-(1H-indol-6-yl)propanamide

• ChemBase ID: 225489
• Molecular Formular: C26H23N3O2
• Molecular Mass: 409.47972
• Monoisotopic Mass: 409.17902699
• SMILES: n1(c2c(cc1)cc(OCc1ccccc1)cc2)CCC(=O)Nc1cc2[nH]ccc2cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)[nH]cc2)CCn1ccc2c1ccc(c2)OCc1ccccc1
• InChI: InChI=1S/C26H23N3O2/c30-26(28-22-7-6-20-10-13-27-24(20)17-22)12-15-29-14-11-21-16-23(8-9-25(21)29)31-18-19-4-2-1-3-5-19/h1-11,13-14,16-17,27H,12,15,18H2,(H,28,30)
• InChIKey: NXMUBFGSUITIDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(benzyloxy)-1H-indol-1-yl]-N-(1H-indol-6-yl)propanamide
• IUPAC Traditional name: 3-[5-(benzyloxy)indol-1-yl]-N-(1H-indol-6-yl)propanamide

Database IDs

• PubChem SID: 164281399
• PubChem CID: 56763683

CALCULATED PROPERTIES

• Acid pKa: 13.736248
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.1105456
• LogD (pH = 7.4): 5.1105456
• Log P: 5.1105456
• Molar Refractivity: 123.2648 cm^3
• Polarizability: 49.262356 Å^3
• Polar Surface Area: 59.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds