N-[2-(5-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}-1H-indol-3-yl)ethyl]acetamide; benzoic acid

• ChemBase ID: 203562
• Molecular Formular: C25H33N3O5
• Molecular Mass: 455.54662
• Monoisotopic Mass: 455.24202117
• SMILES: [nH]1cc(c2c1ccc(c2)OCC(CNC(C)C)O)CCNC(=O)C.C(=O)(c1ccccc1)O
• Canonical SMILES: OC(=O)c1ccccc1.OC(COc1ccc2c(c1)c(CCNC(=O)C)c[nH]2)CNC(C)C
• InChI: InChI=1S/C18H27N3O3.C7H6O2/c1-12(2)20-10-15(23)11-24-16-4-5-18-17(8-16)14(9-21-18)6-7-19-13(3)22;8-7(9)6-4-2-1-3-5-6/h4-5,8-9,12,15,20-21,23H,6-7,10-11H2,1-3H3,(H,19,22);1-5H,(H,8,9)
• InChIKey: PJYAXMIDMYZTKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}-1H-indol-3-yl)ethyl]acetamide; benzoic acid
• IUPAC Traditional name: N-(2-{5-[2-hydroxy-3-(isopropylamino)propoxy]-1H-indol-3-yl}ethyl)acetamide; benzoic acid

Database IDs

• PubChem SID: 164259472
• PubChem CID: 44714826

CALCULATED PROPERTIES

• Acid pKa: 14.073789
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.2669744
• LogD (pH = 7.4): -1.2989812
• Log P: 0.92625743
• Molar Refractivity: 94.1342 cm^3
• Polarizability: 37.97435 Å^3
• Polar Surface Area: 86.38 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: C6H5(COOH)
• Classification: Derivatives & analogs of Natural Compounds