N-[2-(5-bromo-7-fluoro-2-methyl-1H-indol-3-yl)ethyl]-5-(trifluoromethoxy)-1H-indole-2-carboxamide

C21H16BrF4N3O2 — CID 70920633

About N-[2-(5-bromo-7-fluoro-2-methyl-1H-indol-3-yl)ethyl]-5-(trifluoromethoxy)-1H-indole-2-carboxamide

N-[2-(5-bromo-7-fluoro-2-methyl-1H-indol-3-yl)ethyl]-5-(trifluoromethoxy)-1H-indole-2-carboxamide (PubChem CID 70920633) has the molecular formula C21H16BrF4N3O2 and a molecular weight of 498.27 g/mol. Its IUPAC name is N-[2-(5-bromo-7-fluoro-2-methyl-1H-indol-3-yl)ethyl]-5-(trifluoromethoxy)-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(5-bromo-7-fluoro-2-methyl-1H-indol-3-yl)ethyl]-5-(trifluoromethoxy)-1H-indole-2-carboxamide
• PubChem CID: 70920633
• Molecular Formula: C21H16BrF4N3O2
• Molecular Weight: 498.27 g/mol
• Exact Mass: 497.04
• IUPAC Name: N-[2-(5-bromo-7-fluoro-2-methyl-1H-indol-3-yl)ethyl]-5-(trifluoromethoxy)-1H-indole-2-carboxamide
• SMILES: Cc1[nH]c2c(F)cc(Br)cc2c1CCNC(=O)c1cc2cc(OC(F)(F)F)ccc2[nH]1
• InChI: InChI=1S/C21H16BrF4N3O2/c1-10-14(15-8-12(22)9-16(23)19(15)28-10)4-5-27-20(30)18-7-11-6-13(31-21(24,25)26)2-3-17(11)29-18/h2-3,6-9,28-29H,4-5H2,1H3,(H,27,30)
• InChIKey: SAPRHMLKNDRZSS-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 69.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.27
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromo-7-fluoro-2-methyl-1H-indol-3-yl)ethyl]-5-(trifluoromethoxy)-1H-indole-2-carboxamide?

The IUPAC name of N-[2-(5-bromo-7-fluoro-2-methyl-1H-indol-3-yl)ethyl]-5-(trifluoromethoxy)-1H-indole-2-carboxamide (CID 70920633) is N-[2-(5-bromo-7-fluoro-2-methyl-1H-indol-3-yl)ethyl]-5-(trifluoromethoxy)-1H-indole-2-carboxamide.

What is the SMILES notation for N-[2-(5-bromo-7-fluoro-2-methyl-1H-indol-3-yl)ethyl]-5-(trifluoromethoxy)-1H-indole-2-carboxamide?

The canonical SMILES for N-[2-(5-bromo-7-fluoro-2-methyl-1H-indol-3-yl)ethyl]-5-(trifluoromethoxy)-1H-indole-2-carboxamide is Cc1[nH]c2c(F)cc(Br)cc2c1CCNC(=O)c1cc2cc(OC(F)(F)F)ccc2[nH]1.

What is the InChIKey of N-[2-(5-bromo-7-fluoro-2-methyl-1H-indol-3-yl)ethyl]-5-(trifluoromethoxy)-1H-indole-2-carboxamide?

The InChIKey is SAPRHMLKNDRZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrF4N3O2/c1-10-14(15-8-12(22)9-16(23)19(15)28-10)4-5-27-20(30)18-7-11-6-13(31-21(24,25)26)2-3-17(11)29-18/h2-3,6-9,28-29H,4-5H2,1H3,(H,27,30).

What are the key properties of N-[2-(5-bromo-7-fluoro-2-methyl-1H-indol-3-yl)ethyl]-5-(trifluoromethoxy)-1H-indole-2-carboxamide?

N-[2-(5-bromo-7-fluoro-2-methyl-1H-indol-3-yl)ethyl]-5-(trifluoromethoxy)-1H-indole-2-carboxamide has a molecular weight of 498.27 g/mol, XLogP of 5.73, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(5-bromo-7-fluoro-2-methyl-1H-indol-3-yl)ethyl]-5-(trifluoromethoxy)-1H-indole-2-carboxamide is sourced from PubChem (CID 70920633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).