3-(1H-indol-3-yl)-2-{[4-(morpholine-4-sulfonyl)-2-nitrophenyl]amino}propanoic acid

• ChemBase ID: 231218
• Molecular Formular: C21H22N4O7S
• Molecular Mass: 474.48698
• Monoisotopic Mass: 474.12092006
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(NC(C(=O)O)Cc2c[nH]c3c2cccc3)cc1)N1CCOCC1
• Canonical SMILES: OC(=O)C(Cc1c[nH]c2c1cccc2)Nc1ccc(cc1[N+](=O)[O-])S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C21H22N4O7S/c26-21(27)19(11-14-13-22-17-4-2-1-3-16(14)17)23-18-6-5-15(12-20(18)25(28)29)33(30,31)24-7-9-32-10-8-24/h1-6,12-13,19,22-23H,7-11H2,(H,26,27)
• InChIKey: OSRAXIOMKBPXNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-3-yl)-2-{[4-(morpholine-4-sulfonyl)-2-nitrophenyl]amino}propanoic acid
• IUPAC Traditional name: 3-(1H-indol-3-yl)-2-{[4-(morpholine-4-sulfonyl)-2-nitrophenyl]amino}propanoic acid
• Synonyms: 3-(1H-Indol-3-yl)-2-[4-(morpholine-4-sulfonyl)-2-nitro-phenylamino]-propionic acid

Database IDs

• MDL Number: MFCD03965825
• PubChem SID: 164287128
• PubChem CID: 3738429

CALCULATED PROPERTIES

• Acid pKa: 3.0766704
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 0.2805083
• LogD (pH = 7.4): -0.79207563
• Log P: 2.6727264
• Molar Refractivity: 120.8863 cm^3
• Polarizability: 46.850838 Å^3
• Polar Surface Area: 157.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.914

Product Information

• Purity: 95%