2-[3-phenyl-1-[1-[4-(trifluoromethyl)phenyl]butyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid

C27H28F3NO2 — CID 11597689

About 2-[3-phenyl-1-[1-[4-(trifluoromethyl)phenyl]butyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid

2-[3-phenyl-1-[1-[4-(trifluoromethyl)phenyl]butyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid (PubChem CID 11597689) has the molecular formula C27H28F3NO2 and a molecular weight of 455.52 g/mol. Its IUPAC name is 2-[3-phenyl-1-[1-[4-(trifluoromethyl)phenyl]butyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-phenyl-1-[1-[4-(trifluoromethyl)phenyl]butyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid
• PubChem CID: 11597689
• Molecular Formula: C27H28F3NO2
• Molecular Weight: 455.52 g/mol
• Exact Mass: 455.21
• IUPAC Name: 2-[3-phenyl-1-[1-[4-(trifluoromethyl)phenyl]butyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid
• SMILES: CCCC(c1ccc(C(F)(F)F)cc1)n1cc(-c2ccccc2)c2c1C(CC(=O)O)CCC2
• InChI: InChI=1S/C27H28F3NO2/c1-2-7-24(19-12-14-21(15-13-19)27(28,29)30)31-17-23(18-8-4-3-5-9-18)22-11-6-10-20(26(22)31)16-25(32)33/h3-5,8-9,12-15,17,20,24H,2,6-7,10-11,16H2,1H3,(H,32,33)
• InChIKey: INRANUURGBHSBH-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 42.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.52
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-[3-phenyl-1-[1-[4-(trifluoromethyl)phenyl]butyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid?

The IUPAC name of 2-[3-phenyl-1-[1-[4-(trifluoromethyl)phenyl]butyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid (CID 11597689) is 2-[3-phenyl-1-[1-[4-(trifluoromethyl)phenyl]butyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid.

What is the SMILES notation for 2-[3-phenyl-1-[1-[4-(trifluoromethyl)phenyl]butyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid?

The canonical SMILES for 2-[3-phenyl-1-[1-[4-(trifluoromethyl)phenyl]butyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid is CCCC(c1ccc(C(F)(F)F)cc1)n1cc(-c2ccccc2)c2c1C(CC(=O)O)CCC2.

What is the InChIKey of 2-[3-phenyl-1-[1-[4-(trifluoromethyl)phenyl]butyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid?

The InChIKey is INRANUURGBHSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3NO2/c1-2-7-24(19-12-14-21(15-13-19)27(28,29)30)31-17-23(18-8-4-3-5-9-18)22-11-6-10-20(26(22)31)16-25(32)33/h3-5,8-9,12-15,17,20,24H,2,6-7,10-11,16H2,1H3,(H,32,33).

What are the key properties of 2-[3-phenyl-1-[1-[4-(trifluoromethyl)phenyl]butyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid?

2-[3-phenyl-1-[1-[4-(trifluoromethyl)phenyl]butyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid has a molecular weight of 455.52 g/mol, XLogP of 7.46, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-phenyl-1-[1-[4-(trifluoromethyl)phenyl]butyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid is sourced from PubChem (CID 11597689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).