bis(carbon dioxide);2-chloro-5-ethyl-4-(trifluoromethyl)pyrimidine;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole

C46H54ClF3N8O8S2 — CID 158159640

About bis(carbon dioxide);2-chloro-5-ethyl-4-(trifluoromethyl)pyrimidine;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole

bis(carbon dioxide);2-chloro-5-ethyl-4-(trifluoromethyl)pyrimidine;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole (PubChem CID 158159640) has the molecular formula C46H54ClF3N8O8S2 and a molecular weight of 1003.57 g/mol. Its IUPAC name is bis(carbon dioxide);2-chloro-5-ethyl-4-(trifluoromethyl)pyrimidine;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole.

Molecular Properties

• Compound Name: bis(carbon dioxide);2-chloro-5-ethyl-4-(trifluoromethyl)pyrimidine;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole
• PubChem CID: 158159640
• Molecular Formula: C46H54ClF3N8O8S2
• Molecular Weight: 1003.57 g/mol
• Exact Mass: 1002.31
• IUPAC Name: bis(carbon dioxide);2-chloro-5-ethyl-4-(trifluoromethyl)pyrimidine;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole
• SMILES: CC(C)C1NCCn2c1cc1ccc(S(C)(=O)=O)cc12.CCc1cnc(Cl)nc1C(F)(F)F.CCc1cnc(N2CCn3c(cc4ccc(S(C)(=O)=O)cc43)C2C(C)C)nc1C.O=C=O.O=C=O
• InChI: InChI=1S/C22H28N4O2S.C15H20N2O2S.C7H6ClF3N2.2CO2/c1-6-16-13-23-22(24-15(16)4)26-10-9-25-19-12-18(29(5,27)28)8-7-17(19)11-20(25)21(26)14(2)3;1-10(2)15-14-8-11-4-5-12(20(3,18)19)9-13(11)17(14)7-6-16-15;1-2-4-3-12-6(8)13-5(4)7(9,10)11;2*2-1-3/h7-8,11-14,21H,6,9-10H2,1-5H3;4-5,8-10,15-16H,6-7H2,1-3H3;3H,2H2,1H3
• InChIKey: FWCODRFHYVEYML-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 213.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1003.57
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);2-chloro-5-ethyl-4-(trifluoromethyl)pyrimidine;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole?

The IUPAC name of bis(carbon dioxide);2-chloro-5-ethyl-4-(trifluoromethyl)pyrimidine;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole (CID 158159640) is bis(carbon dioxide);2-chloro-5-ethyl-4-(trifluoromethyl)pyrimidine;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole.

What is the SMILES notation for bis(carbon dioxide);2-chloro-5-ethyl-4-(trifluoromethyl)pyrimidine;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole?

The canonical SMILES for bis(carbon dioxide);2-chloro-5-ethyl-4-(trifluoromethyl)pyrimidine;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole is CC(C)C1NCCn2c1cc1ccc(S(C)(=O)=O)cc12.CCc1cnc(Cl)nc1C(F)(F)F.CCc1cnc(N2CCn3c(cc4ccc(S(C)(=O)=O)cc43)C2C(C)C)nc1C.O=C=O.O=C=O.

What is the InChIKey of bis(carbon dioxide);2-chloro-5-ethyl-4-(trifluoromethyl)pyrimidine;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole?

The InChIKey is FWCODRFHYVEYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S.C15H20N2O2S.C7H6ClF3N2.2CO2/c1-6-16-13-23-22(24-15(16)4)26-10-9-25-19-12-18(29(5,27)28)8-7-17(19)11-20(25)21(26)14(2)3;1-10(2)15-14-8-11-4-5-12(20(3,18)19)9-13(11)17(14)7-6-16-15;1-2-4-3-12-6(8)13-5(4)7(9,10)11;2*2-1-3/h7-8,11-14,21H,6,9-10H2,1-5H3;4-5,8-10,15-16H,6-7H2,1-3H3;3H,2H2,1H3;;.

What are the key properties of bis(carbon dioxide);2-chloro-5-ethyl-4-(trifluoromethyl)pyrimidine;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole?

bis(carbon dioxide);2-chloro-5-ethyl-4-(trifluoromethyl)pyrimidine;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole has a molecular weight of 1003.57 g/mol, XLogP of 7.81, 7 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for bis(carbon dioxide);2-chloro-5-ethyl-4-(trifluoromethyl)pyrimidine;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole is sourced from PubChem (CID 158159640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).