2-[(2-{[2-(1H-indol-3-yl)ethyl]amino}quinazolin-4-yl)amino]ethan-1-ol hydrochloride

• ChemBase ID: 224858
• Molecular Formular: C20H22ClN5O
• Molecular Mass: 383.87458
• Monoisotopic Mass: 383.15128803
• SMILES: n1c(c2c(nc1NCCc1c[nH]c3c1cccc3)cccc2)NCCO.Cl
• Canonical SMILES: OCCNc1nc(NCCc2c[nH]c3c2cccc3)nc2c1cccc2.Cl
• InChI: InChI=1S/C20H21N5O.ClH/c26-12-11-21-19-16-6-2-4-8-18(16)24-20(25-19)22-10-9-14-13-23-17-7-3-1-5-15(14)17;/h1-8,13,23,26H,9-12H2,(H2,21,22,24,25);1H
• InChIKey: KTSYAGMFXDFYHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-{[2-(1H-indol-3-yl)ethyl]amino}quinazolin-4-yl)amino]ethan-1-ol hydrochloride
• IUPAC Traditional name: 2-[(2-{[2-(1H-indol-3-yl)ethyl]amino}quinazolin-4-yl)amino]ethanol hydrochloride

Database IDs

• PubChem SID: 164280768
• PubChem CID: 52994410

CALCULATED PROPERTIES

• Acid pKa: 15.446403
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.9404763
• LogD (pH = 7.4): 2.990464
• Log P: 3.0656567
• Molar Refractivity: 106.194 cm^3
• Polarizability: 41.075836 Å^3
• Polar Surface Area: 85.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds