(1S)-N-(1H-indol-6-yl)-2'-(2-methoxyethyl)-1'-oxo-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxamide

• ChemBase ID: 225663
• Molecular Formular: C25H27N3O3
• Molecular Mass: 417.50018
• Monoisotopic Mass: 417.20524174
• SMILES: C1(C2(N(C(=O)c3c1cccc3)CCOC)CCCC2)C(=O)Nc1cc2[nH]ccc2cc1
• Canonical SMILES: COCCN1C(=O)c2ccccc2C(C21CCCC2)C(=O)Nc1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C25H27N3O3/c1-31-15-14-28-24(30)20-7-3-2-6-19(20)22(25(28)11-4-5-12-25)23(29)27-18-9-8-17-10-13-26-21(17)16-18/h2-3,6-10,13,16,22,26H,4-5,11-12,14-15H2,1H3,(H,27,29)
• InChIKey: ZWJXLUWJZRSWGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-N-(1H-indol-6-yl)-2'-(2-methoxyethyl)-1'-oxo-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxamide
• IUPAC Traditional name: (1S)-N-(1H-indol-6-yl)-2'-(2-methoxyethyl)-1'-oxo-4'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxamide

Database IDs

• PubChem SID: 164281573
• PubChem CID: 71753442

CALCULATED PROPERTIES

• Acid pKa: 13.372318
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.454335
• LogD (pH = 7.4): 3.4543371
• Log P: 3.4543376
• Molar Refractivity: 121.0354 cm^3
• Polarizability: 46.80047 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