1-(2-methoxybenzoyl)-octahydro-1H-indole-2-carboxylic acid

• ChemBase ID: 256455
• Molecular Formular: C17H21NO4
• Molecular Mass: 303.35294
• Monoisotopic Mass: 303.14705816
• SMILES: N1(C(=O)c2c(OC)cccc2)C(CC2C1CCCC2)C(=O)O
• Canonical SMILES: COc1ccccc1C(=O)N1C2CCCCC2CC1C(=O)O
• InChI: InChI=1S/C17H21NO4/c1-22-15-9-5-3-7-12(15)16(19)18-13-8-4-2-6-11(13)10-14(18)17(20)21/h3,5,7,9,11,13-14H,2,4,6,8,10H2,1H3,(H,20,21)
• InChIKey: QOAMKNSIXZGURH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxybenzoyl)-octahydro-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 1-(2-methoxybenzoyl)-octahydroindole-2-carboxylic acid
• Synonyms: 1-(2-methoxybenzoyl)octahydro-1H-indole-2-carboxylic acid

Database IDs

• MDL Number: MFCD09043414
• PubChem SID: 164312365
• PubChem CID: 16771115

CALCULATED PROPERTIES

• Acid pKa: 3.6861184
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6819393
• LogD (pH = 7.4): -0.81682014
• Log P: 2.4942172
• Molar Refractivity: 80.9771 cm^3
• Polarizability: 31.339539 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.815

Product Information

• Purity: 95%