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

C28H27F2N3O3 — CID 162554184

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

N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-(1,1-difluoroprop-2-enoxy)-5-(4-methoxyphenyl)benzamide (PubChem CID 162554184) has the molecular formula C28H27F2N3O3 and a molecular weight of 491.54 g/mol. Its IUPAC name is N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-(1,1-difluoroprop-2-enoxy)-5-(4-methoxyphenyl)benzamide.

Molecular Properties

• Compound Name: N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-(1,1-difluoroprop-2-enoxy)-5-(4-methoxyphenyl)benzamide
• PubChem CID: 162554184
• Molecular Formula: C28H27F2N3O3
• Molecular Weight: 491.54 g/mol
• Exact Mass: 491.20
• IUPAC Name: N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-(1,1-difluoroprop-2-enoxy)-5-(4-methoxyphenyl)benzamide
• SMILES: C=CC(F)(F)Oc1ccc(-c2ccc(OC)cc2)cc1C(=O)NC(CN)Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C28H27F2N3O3/c1-3-28(29,30)36-26-13-10-19(18-8-11-22(35-2)12-9-18)15-24(26)27(34)33-21(16-31)14-20-17-32-25-7-5-4-6-23(20)25/h3-13,15,17,21,32H,1,14,16,31H2,2H3,(H,33,34)
• InChIKey: RHMSOAJMEIXSPR-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 89.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.54
LogP ≤ 5	5.30
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 N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-(1,1-difluoroprop-2-enoxy)-5-(4-methoxyphenyl)benzamide?

The IUPAC name of N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-(1,1-difluoroprop-2-enoxy)-5-(4-methoxyphenyl)benzamide (CID 162554184) is N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-(1,1-difluoroprop-2-enoxy)-5-(4-methoxyphenyl)benzamide.

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

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

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

The InChIKey is RHMSOAJMEIXSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N3O3/c1-3-28(29,30)36-26-13-10-19(18-8-11-22(35-2)12-9-18)15-24(26)27(34)33-21(16-31)14-20-17-32-25-7-5-4-6-23(20)25/h3-13,15,17,21,32H,1,14,16,31H2,2H3,(H,33,34).

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

N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-(1,1-difluoroprop-2-enoxy)-5-(4-methoxyphenyl)benzamide has a molecular weight of 491.54 g/mol, XLogP of 5.30, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-(1,1-difluoroprop-2-enoxy)-5-(4-methoxyphenyl)benzamide is sourced from PubChem (CID 162554184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).