N-[(3,5-difluorophenyl)methyl]-N'-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-propylpropanediamide

C33H34F2N4O3 — CID 69284196

About N-[(3,5-difluorophenyl)methyl]-N'-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-propylpropanediamide

N-[(3,5-difluorophenyl)methyl]-N'-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-propylpropanediamide (PubChem CID 69284196) has the molecular formula C33H34F2N4O3 and a molecular weight of 572.66 g/mol. Its IUPAC name is N-[(3,5-difluorophenyl)methyl]-N'-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-propylpropanediamide.

Molecular Properties

• Compound Name: N-[(3,5-difluorophenyl)methyl]-N'-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-propylpropanediamide
• PubChem CID: 69284196
• Molecular Formula: C33H34F2N4O3
• Molecular Weight: 572.66 g/mol
• Exact Mass: 572.26
• IUPAC Name: N-[(3,5-difluorophenyl)methyl]-N'-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-propylpropanediamide
• SMILES: CCCC(C(=O)NCc1cc(F)cc(F)c1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCc2ccccc2C1
• InChI: InChI=1S/C33H34F2N4O3/c1-2-7-28(31(40)37-18-21-14-25(34)17-26(35)15-21)32(41)38-30(16-24-19-36-29-11-6-5-10-27(24)29)33(42)39-13-12-22-8-3-4-9-23(22)20-39/h3-6,8-11,14-15,17,19,28,30,36H,2,7,12-13,16,18,20H2,1H3,(H,37,40)(H,38,41)
• InChIKey: MZHGAAVXRGKMST-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 94.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.66
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluorophenyl)methyl]-N'-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-propylpropanediamide?

The IUPAC name of N-[(3,5-difluorophenyl)methyl]-N'-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-propylpropanediamide (CID 69284196) is N-[(3,5-difluorophenyl)methyl]-N'-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-propylpropanediamide.

What is the SMILES notation for N-[(3,5-difluorophenyl)methyl]-N'-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-propylpropanediamide?

The canonical SMILES for N-[(3,5-difluorophenyl)methyl]-N'-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-propylpropanediamide is CCCC(C(=O)NCc1cc(F)cc(F)c1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCc2ccccc2C1.

What is the InChIKey of N-[(3,5-difluorophenyl)methyl]-N'-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-propylpropanediamide?

The InChIKey is MZHGAAVXRGKMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F2N4O3/c1-2-7-28(31(40)37-18-21-14-25(34)17-26(35)15-21)32(41)38-30(16-24-19-36-29-11-6-5-10-27(24)29)33(42)39-13-12-22-8-3-4-9-23(22)20-39/h3-6,8-11,14-15,17,19,28,30,36H,2,7,12-13,16,18,20H2,1H3,(H,37,40)(H,38,41).

What are the key properties of N-[(3,5-difluorophenyl)methyl]-N'-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-propylpropanediamide?

N-[(3,5-difluorophenyl)methyl]-N'-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-propylpropanediamide has a molecular weight of 572.66 g/mol, XLogP of 4.79, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,5-difluorophenyl)methyl]-N'-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-propylpropanediamide is sourced from PubChem (CID 69284196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).