N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfonamide

• ChemBase ID: 223963
• Molecular Formular: C22H24ClN3O5S
• Molecular Mass: 477.96106
• Monoisotopic Mass: 477.11251956
• SMILES: c1(S(=O)(=O)NCCc2c3c([nH]c2)ccc(c3)Cl)c2c(c(c3c1CCN(C3)C)OC)OCO2
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)S(=O)(=O)NCCc1c[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C22H24ClN3O5S/c1-26-8-6-15-17(11-26)19(29-2)20-21(31-12-30-20)22(15)32(27,28)25-7-5-13-10-24-18-4-3-14(23)9-16(13)18/h3-4,9-10,24-25H,5-8,11-12H2,1-2H3
• InChIKey: WCENDYVLODGXQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfonamide
• IUPAC Traditional name: N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfonamide

Database IDs

• PubChem SID: 164279873
• PubChem CID: 49652622

CALCULATED PROPERTIES

• Acid pKa: 9.753861
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.426742
• LogD (pH = 7.4): 2.9507701
• Log P: 2.9657412
• Molar Refractivity: 122.4539 cm^3
• Polarizability: 49.0407 Å^3
• Polar Surface Area: 92.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds