2-[(2-{[2-(5-methoxy-1H-indol-3-yl)ethyl]amino}ethyl)amino]ethane-1-thiol dihydrochloride

• ChemBase ID: 181922
• Molecular Formular: C15H25Cl2N3OS
• Molecular Mass: 366.3495
• Monoisotopic Mass: 365.1095388
• SMILES: [nH]1cc(c2c1ccc(c2)OC)CCNCCNCCS.Cl.Cl
• Canonical SMILES: SCCNCCNCCc1c[nH]c2c1cc(OC)cc2.Cl.Cl
• InChI: InChI=1S/C15H23N3OS.2ClH/c1-19-13-2-3-15-14(10-13)12(11-18-15)4-5-16-6-7-17-8-9-20;;/h2-3,10-11,16-18,20H,4-9H2,1H3;2*1H
• InChIKey: QAQAQWZCAUBDSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-{[2-(5-methoxy-1H-indol-3-yl)ethyl]amino}ethyl)amino]ethane-1-thiol dihydrochloride
• IUPAC Traditional name: 2-[(2-{[2-(5-methoxy-1H-indol-3-yl)ethyl]amino}ethyl)amino]ethanethiol dihydrochloride

Database IDs

• PubChem SID: 164237832
• PubChem CID: 44667043

CALCULATED PROPERTIES

• Acid pKa: 10.276955
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): -2.6183362
• LogD (pH = 7.4): -0.40610594
• Log P: 1.4955335
• Molar Refractivity: 86.81 cm^3
• Polarizability: 35.170135 Å^3
• Polar Surface Area: 49.08 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl
• Classification: Rare Derivatives of Natural Compounds