5-(4-acetylphenyl)-N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-(1,1-difluoroprop-2-enoxy)benzamide

C29H27F2N3O3 — CID 162554181

About 5-(4-acetylphenyl)-N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-(1,1-difluoroprop-2-enoxy)benzamide

5-(4-acetylphenyl)-N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-(1,1-difluoroprop-2-enoxy)benzamide (PubChem CID 162554181) has the molecular formula C29H27F2N3O3 and a molecular weight of 503.55 g/mol. Its IUPAC name is 5-(4-acetylphenyl)-N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-(1,1-difluoroprop-2-enoxy)benzamide.

Molecular Properties

• Compound Name: 5-(4-acetylphenyl)-N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-(1,1-difluoroprop-2-enoxy)benzamide
• PubChem CID: 162554181
• Molecular Formula: C29H27F2N3O3
• Molecular Weight: 503.55 g/mol
• Exact Mass: 503.20
• IUPAC Name: 5-(4-acetylphenyl)-N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-(1,1-difluoroprop-2-enoxy)benzamide
• SMILES: C=CC(F)(F)Oc1ccc(-c2ccc(C(C)=O)cc2)cc1C(=O)NC(CN)Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C29H27F2N3O3/c1-3-29(30,31)37-27-13-12-21(20-10-8-19(9-11-20)18(2)35)15-25(27)28(36)34-23(16-32)14-22-17-33-26-7-5-4-6-24(22)26/h3-13,15,17,23,33H,1,14,16,32H2,2H3,(H,34,36)
• InChIKey: NNCZNOKPIKIEJM-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 97.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.55
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-acetylphenyl)-N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-(1,1-difluoroprop-2-enoxy)benzamide?

The IUPAC name of 5-(4-acetylphenyl)-N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-(1,1-difluoroprop-2-enoxy)benzamide (CID 162554181) is 5-(4-acetylphenyl)-N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-(1,1-difluoroprop-2-enoxy)benzamide.

What is the SMILES notation for 5-(4-acetylphenyl)-N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-(1,1-difluoroprop-2-enoxy)benzamide?

The canonical SMILES for 5-(4-acetylphenyl)-N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-(1,1-difluoroprop-2-enoxy)benzamide is C=CC(F)(F)Oc1ccc(-c2ccc(C(C)=O)cc2)cc1C(=O)NC(CN)Cc1c[nH]c2ccccc12.

What is the InChIKey of 5-(4-acetylphenyl)-N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-(1,1-difluoroprop-2-enoxy)benzamide?

The InChIKey is NNCZNOKPIKIEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N3O3/c1-3-29(30,31)37-27-13-12-21(20-10-8-19(9-11-20)18(2)35)15-25(27)28(36)34-23(16-32)14-22-17-33-26-7-5-4-6-24(22)26/h3-13,15,17,23,33H,1,14,16,32H2,2H3,(H,34,36).

What are the key properties of 5-(4-acetylphenyl)-N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-(1,1-difluoroprop-2-enoxy)benzamide?

5-(4-acetylphenyl)-N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-(1,1-difluoroprop-2-enoxy)benzamide has a molecular weight of 503.55 g/mol, XLogP of 5.49, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-acetylphenyl)-N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-(1,1-difluoroprop-2-enoxy)benzamide is sourced from PubChem (CID 162554181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).