2-(1-{[3-(7-methoxy-1H-indol-1-yl)propanamido]methyl}cyclohexyl)acetic acid

• ChemBase ID: 223463
• Molecular Formular: C21H28N2O4
• Molecular Mass: 372.45802
• Monoisotopic Mass: 372.20490739
• SMILES: n1(ccc2c1c(OC)ccc2)CCC(=O)NCC1(CC(=O)O)CCCCC1
• Canonical SMILES: COc1cccc2c1n(CCC(=O)NCC1(CCCCC1)CC(=O)O)cc2
• InChI: InChI=1S/C21H28N2O4/c1-27-17-7-5-6-16-8-12-23(20(16)17)13-9-18(24)22-15-21(14-19(25)26)10-3-2-4-11-21/h5-8,12H,2-4,9-11,13-15H2,1H3,(H,22,24)(H,25,26)
• InChIKey: VGMVLEIXLBOHNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[3-(7-methoxy-1H-indol-1-yl)propanamido]methyl}cyclohexyl)acetic acid
• IUPAC Traditional name: (1-{[3-(7-methoxyindol-1-yl)propanamido]methyl}cyclohexyl)acetic acid

Database IDs

• PubChem SID: 164279373
• PubChem CID: 49652246

CALCULATED PROPERTIES

• Acid pKa: 4.66173
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9901135
• LogD (pH = 7.4): 0.2123958
• Log P: 2.886353
• Molar Refractivity: 102.4168 cm^3
• Polarizability: 41.13842 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds