1-[3-(2-aminopropyl)-1H-indol-5-yl]ethan-1-one

• ChemBase ID: 189269
• Molecular Formular: C13H16N2O
• Molecular Mass: 216.27894
• Monoisotopic Mass: 216.12626314
• SMILES: c1(c2cc(C(=O)C)ccc2[nH]c1)CC(N)C
• Canonical SMILES: CC(Cc1c[nH]c2c1cc(cc2)C(=O)C)N
• InChI: InChI=1S/C13H16N2O/c1-8(14)5-11-7-15-13-4-3-10(9(2)16)6-12(11)13/h3-4,6-8,15H,5,14H2,1-2H3
• InChIKey: ZEOIZSIQVVDMLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-aminopropyl)-1H-indol-5-yl]ethan-1-one
• IUPAC Traditional name: 1-[3-(2-aminopropyl)-1H-indol-5-yl]ethanone

Database IDs

• PubChem SID: 164245179
• PubChem CID: 3396602

CALCULATED PROPERTIES

• Acid pKa: 15.908886
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5454196
• LogD (pH = 7.4): -0.78865033
• Log P: 1.46066
• Molar Refractivity: 65.1945 cm^3
• Polarizability: 26.288738 Å^3
• Polar Surface Area: 58.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds