2-[5-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-3-yl]acetic acid

C25H24F3N3O6 — CID 170751213

About 2-[5-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-3-yl]acetic acid

2-[5-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-3-yl]acetic acid (PubChem CID 170751213) has the molecular formula C25H24F3N3O6 and a molecular weight of 519.48 g/mol. Its IUPAC name is 2-[5-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-3-yl]acetic acid
• PubChem CID: 170751213
• Molecular Formula: C25H24F3N3O6
• Molecular Weight: 519.48 g/mol
• Exact Mass: 519.16
• IUPAC Name: 2-[5-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-3-yl]acetic acid
• SMILES: CC(C)(C)OC(=O)N1CC(CC(=O)O)c2cc(-n3c(C(N)=O)cc4ccc(OC(F)(F)F)cc43)ccc21
• InChI: InChI=1S/C25H24F3N3O6/c1-24(2,3)37-23(35)30-12-14(9-21(32)33)17-10-15(5-7-18(17)30)31-19-11-16(36-25(26,27)28)6-4-13(19)8-20(31)22(29)34/h4-8,10-11,14H,9,12H2,1-3H3,(H2,29,34)(H,32,33)
• InChIKey: PRHFFCXEKPLMNG-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 124.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.48
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-3-yl]acetic acid?

The IUPAC name of 2-[5-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-3-yl]acetic acid (CID 170751213) is 2-[5-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-3-yl]acetic acid.

What is the SMILES notation for 2-[5-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-3-yl]acetic acid?

The canonical SMILES for 2-[5-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-3-yl]acetic acid is CC(C)(C)OC(=O)N1CC(CC(=O)O)c2cc(-n3c(C(N)=O)cc4ccc(OC(F)(F)F)cc43)ccc21.

What is the InChIKey of 2-[5-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-3-yl]acetic acid?

The InChIKey is PRHFFCXEKPLMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O6/c1-24(2,3)37-23(35)30-12-14(9-21(32)33)17-10-15(5-7-18(17)30)31-19-11-16(36-25(26,27)28)6-4-13(19)8-20(31)22(29)34/h4-8,10-11,14H,9,12H2,1-3H3,(H2,29,34)(H,32,33).

What are the key properties of 2-[5-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-3-yl]acetic acid?

2-[5-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-3-yl]acetic acid has a molecular weight of 519.48 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-3-yl]acetic acid is sourced from PubChem (CID 170751213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).