3-(3-acetyl-1H-indol-1-yl)-N-(6-methylheptan-2-yl)propanamide

• ChemBase ID: 223409
• Molecular Formular: C21H30N2O2
• Molecular Mass: 342.4751
• Monoisotopic Mass: 342.23072821
• SMILES: c1(cn(c2c1cccc2)CCC(=O)NC(CCCC(C)C)C)C(=O)C
• Canonical SMILES: CC(CCCC(NC(=O)CCn1cc(c2c1cccc2)C(=O)C)C)C
• InChI: InChI=1S/C21H30N2O2/c1-15(2)8-7-9-16(3)22-21(25)12-13-23-14-19(17(4)24)18-10-5-6-11-20(18)23/h5-6,10-11,14-16H,7-9,12-13H2,1-4H3,(H,22,25)
• InChIKey: RDYAAEDQCOASAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-acetyl-1H-indol-1-yl)-N-(6-methylheptan-2-yl)propanamide
• IUPAC Traditional name: 3-(3-acetylindol-1-yl)-N-(6-methylheptan-2-yl)propanamide

Database IDs

• PubChem SID: 164279319
• PubChem CID: 49652203

CALCULATED PROPERTIES

• Acid pKa: 15.540156
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9016912
• LogD (pH = 7.4): 3.9016914
• Log P: 3.9016914
• Molar Refractivity: 101.9899 cm^3
• Polarizability: 40.769463 Å^3
• Polar Surface Area: 51.1 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds