6-chloro-3-[(5-methoxy-1H-indol-3-yl)methyl]-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 224612
• Molecular Formular: C18H15ClN2O2
• Molecular Mass: 326.7769
• Monoisotopic Mass: 326.08220541
• SMILES: C1(=O)Nc2c(C1Cc1c3c([nH]c1)ccc(c3)OC)ccc(c2)Cl
• Canonical SMILES: COc1ccc2c(c1)c(c[nH]2)CC1C(=O)Nc2c1ccc(c2)Cl
• InChI: InChI=1S/C18H15ClN2O2/c1-23-12-3-5-16-14(8-12)10(9-20-16)6-15-13-4-2-11(19)7-17(13)21-18(15)22/h2-5,7-9,15,20H,6H2,1H3,(H,21,22)
• InChIKey: IQBXGQDHLSQCCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-[(5-methoxy-1H-indol-3-yl)methyl]-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 6-chloro-3-[(5-methoxy-1H-indol-3-yl)methyl]-1,3-dihydroindol-2-one

Database IDs

• PubChem SID: 164280522
• PubChem CID: 52994332

CALCULATED PROPERTIES

• Acid pKa: 12.996049
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.7385445
• LogD (pH = 7.4): 3.7385435
• Log P: 3.7385445
• Molar Refractivity: 91.2099 cm^3
• Polarizability: 35.488758 Å^3
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds