4-[[3-(1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-5-ium-2-carbonyl)-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate

C28H22Cl2F4N4O4 — CID 87541384

About 4-[[3-(1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-5-ium-2-carbonyl)-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate

4-[[3-(1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-5-ium-2-carbonyl)-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate (PubChem CID 87541384) has the molecular formula C28H22Cl2F4N4O4 and a molecular weight of 625.41 g/mol. Its IUPAC name is 4-[[3-(1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-5-ium-2-carbonyl)-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 4-[[3-(1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-5-ium-2-carbonyl)-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate
• PubChem CID: 87541384
• Molecular Formula: C28H22Cl2F4N4O4
• Molecular Weight: 625.41 g/mol
• Exact Mass: 624.10
• IUPAC Name: 4-[[3-(1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-5-ium-2-carbonyl)-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate
• SMILES: O=C([O-])C(F)(F)F.O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCC2[NH2+]c3ccccc3C2C1
• InChI: InChI=1S/C26H21Cl2FN4O2.C2HF3O2/c27-19-11-23-25(34)30-12-15(33(23)24(19)28)9-14-5-6-20(29)17(10-14)26(35)32-8-7-22-18(13-32)16-3-1-2-4-21(16)31-22;3-2(4,5)1(6)7/h1-6,10-12,18,22,31H,7-9,13H2,(H,30,34);(H,6,7)
• InChIKey: XHZZJJASZROWEZ-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 114.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.41
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-5-ium-2-carbonyl)-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate?

The IUPAC name of 4-[[3-(1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-5-ium-2-carbonyl)-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate (CID 87541384) is 4-[[3-(1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-5-ium-2-carbonyl)-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate.

What is the SMILES notation for 4-[[3-(1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-5-ium-2-carbonyl)-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate?

The canonical SMILES for 4-[[3-(1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-5-ium-2-carbonyl)-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCC2[NH2+]c3ccccc3C2C1.

What is the InChIKey of 4-[[3-(1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-5-ium-2-carbonyl)-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate?

The InChIKey is XHZZJJASZROWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2FN4O2.C2HF3O2/c27-19-11-23-25(34)30-12-15(33(23)24(19)28)9-14-5-6-20(29)17(10-14)26(35)32-8-7-22-18(13-32)16-3-1-2-4-21(16)31-22;3-2(4,5)1(6)7/h1-6,10-12,18,22,31H,7-9,13H2,(H,30,34);(H,6,7).

What are the key properties of 4-[[3-(1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-5-ium-2-carbonyl)-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate?

4-[[3-(1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-5-ium-2-carbonyl)-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate has a molecular weight of 625.41 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-(1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-5-ium-2-carbonyl)-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate is sourced from PubChem (CID 87541384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).