N-[2-(1H-indol-3-yl)ethyl]-2-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]acetamide

• ChemBase ID: 219103
• Molecular Formular: C22H21N5O3
• Molecular Mass: 403.43384
• Monoisotopic Mass: 403.16443956
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CNC(=O)Cn1cnc2c(c1=O)cccc2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H21N5O3/c28-20(23-10-9-15-11-24-18-7-3-1-5-16(15)18)12-25-21(29)13-27-14-26-19-8-4-2-6-17(19)22(27)30/h1-8,11,14,24H,9-10,12-13H2,(H,23,28)(H,25,29)
• InChIKey: DZKNWQLGYWZXFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-2-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]acetamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-2-[2-(4-oxoquinazolin-3-yl)acetamido]acetamide

Database IDs

• PubChem SID: 164275013
• PubChem CID: 16409022

CALCULATED PROPERTIES

• Acid pKa: 12.477247
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.8486101
• LogD (pH = 7.4): 0.84973013
• Log P: 0.8497477
• Molar Refractivity: 113.8572 cm^3
• Polarizability: 43.24012 Å^3
• Polar Surface Area: 106.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds