3-{2-[bis(propan-2-yl)amino]ethyl}-1H-indol-4-yl acetate

• ChemBase ID: 125418
• Molecular Formular: C18H26N2O2
• Molecular Mass: 302.41124
• Monoisotopic Mass: 302.19942808
• SMILES: CC(C)N(CCc1c[nH]c2cccc(OC(=O)C)c12)C(C)C
• Canonical SMILES: CC(=O)Oc1cccc2c1c(CCN(C(C)C)C(C)C)c[nH]2
• InChI: InChI=1S/C18H26N2O2/c1-12(2)20(13(3)4)10-9-15-11-19-16-7-6-8-17(18(15)16)22-14(5)21/h6-8,11-13,19H,9-10H2,1-5H3
• InChIKey: ZPAOVGZYDSXCPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[bis(propan-2-yl)amino]ethyl}-1H-indol-4-yl acetate
• IUPAC Traditional name: 4-Acetoxy-DiPT
• Synonyms: 4-Acetoxy-DiPT

Database IDs

• CAS Number: 936015-60-0
• PubChem SID: 162219768
• PubChem CID: 24801868
• Chemspider ID: 21106240
• Wikipedia Title: 4-Acetoxy-DiPT

CALCULATED PROPERTIES

• Acid pKa: 17.054993
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.034994364
• LogD (pH = 7.4): 0.41806126
• Log P: 3.4560926
• Molar Refractivity: 89.9094 cm^3
• Polarizability: 36.17487 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Legal Status: Class A (UK)