2-[[2-(4-chlorophenyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-8-carboxylic acid;2,2,2-trifluoroacetic acid

C26H21ClF3N3O4 — CID 69321899

About 2-[[2-(4-chlorophenyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-8-carboxylic acid;2,2,2-trifluoroacetic acid

2-[[2-(4-chlorophenyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-8-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 69321899) has the molecular formula C26H21ClF3N3O4 and a molecular weight of 531.92 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-8-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[[2-(4-chlorophenyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-8-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 69321899
• Molecular Formula: C26H21ClF3N3O4
• Molecular Weight: 531.92 g/mol
• Exact Mass: 531.12
• IUPAC Name: 2-[[2-(4-chlorophenyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-8-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(O)c1ccc2c(c1)cc1n2CCN(Cc2cccnc2-c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C24H20ClN3O2.C2HF3O2/c25-20-6-3-16(4-7-20)23-18(2-1-9-26-23)14-27-10-11-28-21(15-27)13-19-12-17(24(29)30)5-8-22(19)28;3-2(4,5)1(6)7/h1-9,12-13H,10-11,14-15H2,(H,29,30);(H,6,7)
• InChIKey: OTPABHZFTQXLJU-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 95.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.92
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-8-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[[2-(4-chlorophenyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-8-carboxylic acid;2,2,2-trifluoroacetic acid (CID 69321899) is 2-[[2-(4-chlorophenyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-8-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[[2-(4-chlorophenyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-8-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[[2-(4-chlorophenyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-8-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1ccc2c(c1)cc1n2CCN(Cc2cccnc2-c2ccc(Cl)cc2)C1.

What is the InChIKey of 2-[[2-(4-chlorophenyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-8-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is OTPABHZFTQXLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O2.C2HF3O2/c25-20-6-3-16(4-7-20)23-18(2-1-9-26-23)14-27-10-11-28-21(15-27)13-19-12-17(24(29)30)5-8-22(19)28;3-2(4,5)1(6)7/h1-9,12-13H,10-11,14-15H2,(H,29,30);(H,6,7).

What are the key properties of 2-[[2-(4-chlorophenyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-8-carboxylic acid;2,2,2-trifluoroacetic acid?

2-[[2-(4-chlorophenyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-8-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 531.92 g/mol, XLogP of 5.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(4-chlorophenyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-8-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69321899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).