3-[3-({[(4-sulfamoylphenyl)methyl]amino}methyl)-1H-indol-1-yl]propanamide

• ChemBase ID: 729190
• Molecular Formular: C19H22N4O3S
• Molecular Mass: 386.46798
• Monoisotopic Mass: 386.14126158
• SMILES: S(=O)(=O)(c1ccc(cc1)CNCc1cn(c2c1cccc2)CCC(=O)N)N
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CNCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C19H22N4O3S/c20-19(24)9-10-23-13-15(17-3-1-2-4-18(17)23)12-22-11-14-5-7-16(8-6-14)27(21,25)26/h1-8,13,22H,9-12H2,(H2,20,24)(H2,21,25,26)
• InChIKey: DLYNGRPWKCLRSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-({[(4-sulfamoylphenyl)methyl]amino}methyl)-1H-indol-1-yl]propanamide
• IUPAC Traditional name: 3-[3-({[(4-sulfamoylphenyl)methyl]amino}methyl)indol-1-yl]propanamide
• Synonyms: 3-[3-({[4-(aminosulfonyl)benzyl]amino}methyl)-1H-indol-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.240353
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.931105
• LogD (pH = 7.4): -0.43896702
• Log P: 0.88159543
• Molar Refractivity: 104.6659 cm^3
• Polarizability: 42.32694 Å^3
• Polar Surface Area: 120.21 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.19
• LOG S: -3.49
• Polar Surface Area: 120.21 Å^2
• Rotatable Bonds: 8