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

• ChemBase ID: 218926
• Molecular Formular: C20H26N2O3
• Molecular Mass: 342.43204
• Monoisotopic Mass: 342.1943427
• SMILES: [nH]1cc(c2c1cccc2)CCC(=O)NCC1(CC(=O)O)CCCCC1
• Canonical SMILES: O=C(CCc1c[nH]c2c1cccc2)NCC1(CCCCC1)CC(=O)O
• InChI: InChI=1S/C20H26N2O3/c23-18(9-8-15-13-21-17-7-3-2-6-16(15)17)22-14-20(12-19(24)25)10-4-1-5-11-20/h2-3,6-7,13,21H,1,4-5,8-12,14H2,(H,22,23)(H,24,25)
• InChIKey: SNSCTRWPGBQXRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274836
• PubChem CID: 16408866

CALCULATED PROPERTIES

• Acid pKa: 4.706058
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.329791
• LogD (pH = 7.4): 0.55204266
• Log P: 3.1876693
• Molar Refractivity: 96.1815 cm^3
• Polarizability: 38.61627 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds