N-(1H-indol-5-yl)-2'-(2-methoxyethyl)-1'-oxo-2',4'-dihydro-1'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxamide

• ChemBase ID: 225719
• Molecular Formular: C26H29N3O3
• Molecular Mass: 431.52676
• Monoisotopic Mass: 431.2208918
• SMILES: C1(C2(N(C(=O)c3c1cccc3)CCOC)CCCCC2)C(=O)Nc1cc2c([nH]cc2)cc1
• Canonical SMILES: COCCN1C(=O)c2ccccc2C(C21CCCCC2)C(=O)Nc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C26H29N3O3/c1-32-16-15-29-25(31)21-8-4-3-7-20(21)23(26(29)12-5-2-6-13-26)24(30)28-19-9-10-22-18(17-19)11-14-27-22/h3-4,7-11,14,17,23,27H,2,5-6,12-13,15-16H2,1H3,(H,28,30)
• InChIKey: ABDZCHRPHSMXTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-5-yl)-2'-(2-methoxyethyl)-1'-oxo-2',4'-dihydro-1'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxamide
• IUPAC Traditional name: N-(1H-indol-5-yl)-2'-(2-methoxyethyl)-1'-oxo-4'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxamide

Database IDs

• PubChem SID: 164281629
• PubChem CID: 71753496

CALCULATED PROPERTIES

• Acid pKa: 13.517367
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8989036
• LogD (pH = 7.4): 3.898906
• Log P: 3.8989062
• Molar Refractivity: 125.6364 cm^3
• Polarizability: 48.6438 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds