1,3-bis(1-methyl-1H-indol-3-yl)propan-1-one

• ChemBase ID: 200705
• Molecular Formular: C21H20N2O
• Molecular Mass: 316.3963
• Monoisotopic Mass: 316.15756327
• SMILES: c1(cn(c2c1cccc2)C)C(=O)CCc1cn(c2c1cccc2)C
• Canonical SMILES: Cn1cc(c2c1cccc2)CCC(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C21H20N2O/c1-22-13-15(16-7-3-5-9-19(16)22)11-12-21(24)18-14-23(2)20-10-6-4-8-17(18)20/h3-10,13-14H,11-12H2,1-2H3
• InChIKey: SFOYHYOTQSCCRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(1-methyl-1H-indol-3-yl)propan-1-one
• IUPAC Traditional name: 1,3-bis(1-methylindol-3-yl)propan-1-one

Database IDs

• PubChem SID: 164256615
• PubChem CID: 908596

CALCULATED PROPERTIES

• Acid pKa: 16.121572
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.454678
• LogD (pH = 7.4): 4.454678
• Log P: 4.454678
• Molar Refractivity: 97.7501 cm^3
• Polarizability: 39.585537 Å^3
• Polar Surface Area: 26.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds