(1r,4r)-4-{[3-(3-acetyl-1H-indol-1-yl)propanamido]methyl}cyclohexane-1-carboxylic acid

• ChemBase ID: 223870
• Molecular Formular: C21H26N2O4
• Molecular Mass: 370.44214
• Monoisotopic Mass: 370.18925732
• SMILES: c1(cn(c2c1cccc2)CCC(=O)NC[C@H]1CC[C@H](C(=O)O)CC1)C(=O)C
• Canonical SMILES: O=C(CCn1cc(c2c1cccc2)C(=O)C)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C21H26N2O4/c1-14(24)18-13-23(19-5-3-2-4-17(18)19)11-10-20(25)22-12-15-6-8-16(9-7-15)21(26)27/h2-5,13,15-16H,6-12H2,1H3,(H,22,25)(H,26,27)/t15-,16-
• InChIKey: WIQKDLLUAKORNG-WKILWMFISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-{[3-(3-acetyl-1H-indol-1-yl)propanamido]methyl}cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1r,4r)-4-{[3-(3-acetylindol-1-yl)propanamido]methyl}cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164279780
• PubChem CID: 49652555

CALCULATED PROPERTIES

• Acid pKa: 4.4165916
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2057928
• LogD (pH = 7.4): -0.5530689
• Log P: 2.3220887
• Molar Refractivity: 101.9318 cm^3
• Polarizability: 40.51831 Å^3
• Polar Surface Area: 88.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds