N-{2-[3-(carbamimidoylsulfanyl)-1H-indol-1-yl]ethyl}-3,4-dimethoxybenzamide

• ChemBase ID: 113620
• Molecular Formular: C20H22N4O3S
• Molecular Mass: 398.47868
• Monoisotopic Mass: 398.14126158
• SMILES: c1(cn(c2c1cccc2)CCNC(=O)c1cc(c(cc1)OC)OC)SC(=N)N
• Canonical SMILES: COc1cc(ccc1OC)C(=O)NCCn1cc(c2c1cccc2)SC(=N)N
• InChI: InChI=1S/C20H22N4O3S/c1-26-16-8-7-13(11-17(16)27-2)19(25)23-9-10-24-12-18(28-20(21)22)14-5-3-4-6-15(14)24/h3-8,11-12H,9-10H2,1-2H3,(H3,21,22)(H,23,25)
• InChIKey: TZLHIXQYFVLKQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[3-(carbamimidoylsulfanyl)-1H-indol-1-yl]ethyl}-3,4-dimethoxybenzamide
• IUPAC Traditional name: N-{2-[3-(carbamimidoylsulfanyl)indol-1-yl]ethyl}-3,4-dimethoxybenzamide
• Synonyms: 1-{2-[(3,4-dimethoxybenzoyl)amino]ethyl}-1H-indol-3-yl imidothiocarbamate hydroiodide

Database IDs

• MDL Number: MFCD04440746
• PubChem SID: 162098984
• PubChem CID: 2049486

CALCULATED PROPERTIES

• Acid pKa: 14.696302
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.2676939
• LogD (pH = 7.4): 0.67283946
• Log P: 2.6744766
• Molar Refractivity: 121.8782 cm^3
• Polarizability: 43.43552 Å^3
• Polar Surface Area: 102.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.57674

Product Information

• Purity: 95+%
• Salt Data: HI