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

C27H36F3NO2 — CID 58986245

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

2-[3-tert-butyl-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid (PubChem CID 58986245) has the molecular formula C27H36F3NO2 and a molecular weight of 463.58 g/mol. Its IUPAC name is 2-[3-tert-butyl-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-tert-butyl-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid
• PubChem CID: 58986245
• Molecular Formula: C27H36F3NO2
• Molecular Weight: 463.58 g/mol
• Exact Mass: 463.27
• IUPAC Name: 2-[3-tert-butyl-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid
• SMILES: CC(C)CC[C@H](c1ccc(C(F)(F)F)cc1)n1cc(C(C)(C)C)c2c1C(CC(=O)O)CCC2
• InChI: InChI=1S/C27H36F3NO2/c1-17(2)9-14-23(18-10-12-20(13-11-18)27(28,29)30)31-16-22(26(3,4)5)21-8-6-7-19(25(21)31)15-24(32)33/h10-13,16-17,19,23H,6-9,14-15H2,1-5H3,(H,32,33)/t19?,23-/m1/s1
• InChIKey: SOIFDGSDDOYQLO-LEQGEALCSA-N
• XLogP: 7.72
• 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	463.58
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 2-[3-tert-butyl-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid (CID 58986245) is 2-[3-tert-butyl-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid.

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

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

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

The InChIKey is SOIFDGSDDOYQLO-LEQGEALCSA-N. The full InChI is InChI=1S/C27H36F3NO2/c1-17(2)9-14-23(18-10-12-20(13-11-18)27(28,29)30)31-16-22(26(3,4)5)21-8-6-7-19(25(21)31)15-24(32)33/h10-13,16-17,19,23H,6-9,14-15H2,1-5H3,(H,32,33)/t19?,23-/m1/s1.

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

2-[3-tert-butyl-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid has a molecular weight of 463.58 g/mol, XLogP of 7.72, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-tert-butyl-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid is sourced from PubChem (CID 58986245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).