2-[3-(2-amino-4-chlorophenyl)-2-propan-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid

C27H28ClF3N2O2 — CID 89165836

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

2-[3-(2-amino-4-chlorophenyl)-2-propan-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid (PubChem CID 89165836) has the molecular formula C27H28ClF3N2O2 and a molecular weight of 504.98 g/mol. Its IUPAC name is 2-[3-(2-amino-4-chlorophenyl)-2-propan-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-(2-amino-4-chlorophenyl)-2-propan-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid
• PubChem CID: 89165836
• Molecular Formula: C27H28ClF3N2O2
• Molecular Weight: 504.98 g/mol
• Exact Mass: 504.18
• IUPAC Name: 2-[3-(2-amino-4-chlorophenyl)-2-propan-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid
• SMILES: CC(C)c1c(-c2ccc(Cl)cc2N)c2c(n1Cc1ccc(C(F)(F)F)cc1)C(CC(=O)O)CCC2
• InChI: InChI=1S/C27H28ClF3N2O2/c1-15(2)25-24(20-11-10-19(28)13-22(20)32)21-5-3-4-17(12-23(34)35)26(21)33(25)14-16-6-8-18(9-7-16)27(29,30)31/h6-11,13,15,17H,3-5,12,14,32H2,1-2H3,(H,34,35)
• InChIKey: SWVSTPYPWGJPHF-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 68.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.98
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[3-(2-amino-4-chlorophenyl)-2-propan-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid (CID 89165836) is 2-[3-(2-amino-4-chlorophenyl)-2-propan-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid.

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

The canonical SMILES for 2-[3-(2-amino-4-chlorophenyl)-2-propan-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid is CC(C)c1c(-c2ccc(Cl)cc2N)c2c(n1Cc1ccc(C(F)(F)F)cc1)C(CC(=O)O)CCC2.

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

The InChIKey is SWVSTPYPWGJPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N2O2/c1-15(2)25-24(20-11-10-19(28)13-22(20)32)21-5-3-4-17(12-23(34)35)26(21)33(25)14-16-6-8-18(9-7-16)27(29,30)31/h6-11,13,15,17H,3-5,12,14,32H2,1-2H3,(H,34,35).

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

2-[3-(2-amino-4-chlorophenyl)-2-propan-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid has a molecular weight of 504.98 g/mol, XLogP of 7.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-amino-4-chlorophenyl)-2-propan-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid is sourced from PubChem (CID 89165836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).