(1r,4r)-4-{[3-(7-methoxy-1H-indol-1-yl)propanamido]methyl}cyclohexane-1-carboxylic acid

• ChemBase ID: 223700
• Molecular Formular: C20H26N2O4
• Molecular Mass: 358.43144
• Monoisotopic Mass: 358.18925732
• SMILES: n1(ccc2c1c(OC)ccc2)CCC(=O)NC[C@@H]1CC[C@@H](C(=O)O)CC1
• Canonical SMILES: COc1cccc2c1n(CCC(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O)cc2
• InChI: InChI=1S/C20H26N2O4/c1-26-17-4-2-3-15-9-11-22(19(15)17)12-10-18(23)21-13-14-5-7-16(8-6-14)20(24)25/h2-4,9,11,14,16H,5-8,10,12-13H2,1H3,(H,21,23)(H,24,25)/t14-,16-
• InChIKey: DLXSVSVIYGTRNM-KOMQPUFPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-{[3-(7-methoxy-1H-indol-1-yl)propanamido]methyl}cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1r,4r)-4-{[3-(7-methoxyindol-1-yl)propanamido]methyl}cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164279610
• PubChem CID: 49652423

CALCULATED PROPERTIES

• Acid pKa: 4.4165916
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4904741
• LogD (pH = 7.4): -0.26838768
• Log P: 2.6067698
• Molar Refractivity: 97.9922 cm^3
• Polarizability: 39.29744 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds