(2S)-3-(1H-indol-3-yl)-N-propyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]propanamide hydrochloride

• ChemBase ID: 211682
• Molecular Formular: C24H29ClN4O2
• Molecular Mass: 440.96566
• Monoisotopic Mass: 440.19790387
• SMILES: c1(c[nH]c2c1cccc2)C[C@H](NC(=O)[C@H]1NCc2c(C1)cccc2)C(=O)NCCC.Cl
• Canonical SMILES: CCCNC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H]1NCc2c(C1)cccc2.Cl
• InChI: InChI=1S/C24H28N4O2.ClH/c1-2-11-25-23(29)22(13-18-15-26-20-10-6-5-9-19(18)20)28-24(30)21-12-16-7-3-4-8-17(16)14-27-21;/h3-10,15,21-22,26-27H,2,11-14H2,1H3,(H,25,29)(H,28,30);1H/t21-,22-;/m0./s1
• InChIKey: SQTZHDDATWJXRZ-VROPFNGYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(1H-indol-3-yl)-N-propyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]propanamide hydrochloride
• IUPAC Traditional name: (2S)-3-(1H-indol-3-yl)-N-propyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]propanamide hydrochloride

Database IDs

• PubChem SID: 164267592
• PubChem CID: 52994134

CALCULATED PROPERTIES

• Acid pKa: 12.712289
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 0.73090583
• LogD (pH = 7.4): 2.3822808
• Log P: 2.7760558
• Molar Refractivity: 117.4399 cm^3
• Polarizability: 46.770275 Å^3
• Polar Surface Area: 86.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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