tris(carbon dioxide);2-chloro-5-ethyl-4-(trifluoromethyl)pyrimidine;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;methane;[4-methyl-2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol;[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol;7-methylsulfanyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole

C112H138ClF3N20O14S5 — CID 159890140

About tris(carbon dioxide);2-chloro-5-ethyl-4-(trifluoromethyl)pyrimidine;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;methane;[4-methyl-2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol;[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol;7-methylsulfanyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole

tris(carbon dioxide);2-chloro-5-ethyl-4-(trifluoromethyl)pyrimidine;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;methane;[4-methyl-2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol;[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol;7-methylsulfanyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole (PubChem CID 159890140) has the molecular formula C112H138ClF3N20O14S5 and a molecular weight of 2241.24 g/mol. Its IUPAC name is tris(carbon dioxide);2-chloro-5-ethyl-4-(trifluoromethyl)pyrimidine;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;methane;[4-methyl-2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol;[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol;7-methylsulfanyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole.

Molecular Properties

• Compound Name: tris(carbon dioxide);2-chloro-5-ethyl-4-(trifluoromethyl)pyrimidine;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;methane;[4-methyl-2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol;[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol;7-methylsulfanyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole
• PubChem CID: 159890140
• Molecular Formula: C112H138ClF3N20O14S5
• Molecular Weight: 2241.24 g/mol
• Exact Mass: 2238.89
• IUPAC Name: tris(carbon dioxide);2-chloro-5-ethyl-4-(trifluoromethyl)pyrimidine;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;methane;[4-methyl-2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol;[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol;7-methylsulfanyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole
• SMILES: C.CCc1cnc(Cl)nc1C(F)(F)F.CCc1cnc(N2CCn3c(cc4ccc(S(C)(=O)=O)cc43)C2C(C)C)nc1C.CCc1cnc(N2CCn3c(cc4ccc(SC)cc43)C2C(C)C)nc1C.CSc1ccc2cc3n(c2c1)CCNC3C(C)C.Cc1nc(N2CCn3c(cc4ccc(S(C)(=O)=O)cc43)[C@@H]2C(C)C)ncc1CO.Cc1nc(N2CCn3c(cc4ccc(S(C)(=O)=O)cc43)[C@H]2C(C)C)ncc1CO.O=C=O.O=C=O.O=C=O
• InChI: InChI=1S/C22H28N4O2S.C22H28N4S.2C21H26N4O3S.C15H20N2S.C7H6ClF3N2.3CO2.CH4/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;1-6-16-13-23-22(24-15(16)4)26-10-9-25-19-12-18(27-5)8-7-17(19)11-20(25)21(26)14(2)3;2*1-13(2)20-19-9-15-5-6-17(29(4,27)28)10-18(15)24(19)7-8-25(20)21-22-11-16(12-26)14(3)23-21;1-10(2)15-14-8-11-4-5-12(18-3)9-13(11)17(14)7-6-16-15;1-2-4-3-12-6(8)13-5(4)7(9,10)11;3*2-1-3;/h7-8,11-14,21H,6,9-10H2,1-5H3;7-8,11-14,21H,6,9-10H2,1-5H3;2*5-6,9-11,13,20,26H,7-8,12H2,1-4H3;4-5,8-10,15-16H,6-7H2,1-3H3;3H,2H2,1H3;;;;1H4/t;;2*20-;;;;;;/m..10....../s1
• InChIKey: NUQMOTIJBIKQQI-AEMCCQTOSA-N
• XLogP: 20.13
• TPSA: 423.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 36
• Rotatable Bonds: 19
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2241.24
LogP ≤ 5	20.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of tris(carbon dioxide);2-chloro-5-ethyl-4-(trifluoromethyl)pyrimidine;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;methane;[4-methyl-2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol;[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol;7-methylsulfanyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole?

The IUPAC name of tris(carbon dioxide);2-chloro-5-ethyl-4-(trifluoromethyl)pyrimidine;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;methane;[4-methyl-2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol;[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol;7-methylsulfanyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole (CID 159890140) is tris(carbon dioxide);2-chloro-5-ethyl-4-(trifluoromethyl)pyrimidine;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;methane;[4-methyl-2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol;[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol;7-methylsulfanyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole.

What is the SMILES notation for tris(carbon dioxide);2-chloro-5-ethyl-4-(trifluoromethyl)pyrimidine;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;methane;[4-methyl-2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol;[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol;7-methylsulfanyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole?

The canonical SMILES for tris(carbon dioxide);2-chloro-5-ethyl-4-(trifluoromethyl)pyrimidine;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;methane;[4-methyl-2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol;[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol;7-methylsulfanyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole is C.CCc1cnc(Cl)nc1C(F)(F)F.CCc1cnc(N2CCn3c(cc4ccc(S(C)(=O)=O)cc43)C2C(C)C)nc1C.CCc1cnc(N2CCn3c(cc4ccc(SC)cc43)C2C(C)C)nc1C.CSc1ccc2cc3n(c2c1)CCNC3C(C)C.Cc1nc(N2CCn3c(cc4ccc(S(C)(=O)=O)cc43)[C@@H]2C(C)C)ncc1CO.Cc1nc(N2CCn3c(cc4ccc(S(C)(=O)=O)cc43)[C@H]2C(C)C)ncc1CO.O=C=O.O=C=O.O=C=O.

What is the InChIKey of tris(carbon dioxide);2-chloro-5-ethyl-4-(trifluoromethyl)pyrimidine;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;methane;[4-methyl-2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol;[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol;7-methylsulfanyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole?

The InChIKey is NUQMOTIJBIKQQI-AEMCCQTOSA-N. The full InChI is InChI=1S/C22H28N4O2S.C22H28N4S.2C21H26N4O3S.C15H20N2S.C7H6ClF3N2.3CO2.CH4/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;1-6-16-13-23-22(24-15(16)4)26-10-9-25-19-12-18(27-5)8-7-17(19)11-20(25)21(26)14(2)3;2*1-13(2)20-19-9-15-5-6-17(29(4,27)28)10-18(15)24(19)7-8-25(20)21-22-11-16(12-26)14(3)23-21;1-10(2)15-14-8-11-4-5-12(18-3)9-13(11)17(14)7-6-16-15;1-2-4-3-12-6(8)13-5(4)7(9,10)11;3*2-1-3;/h7-8,11-14,21H,6,9-10H2,1-5H3;7-8,11-14,21H,6,9-10H2,1-5H3;2*5-6,9-11,13,20,26H,7-8,12H2,1-4H3;4-5,8-10,15-16H,6-7H2,1-3H3;3H,2H2,1H3;;;;1H4/t;;2*20-;;;;;;/m..10....../s1.

What are the key properties of tris(carbon dioxide);2-chloro-5-ethyl-4-(trifluoromethyl)pyrimidine;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;methane;[4-methyl-2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol;[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol;7-methylsulfanyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole?

tris(carbon dioxide);2-chloro-5-ethyl-4-(trifluoromethyl)pyrimidine;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;methane;[4-methyl-2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol;[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol;7-methylsulfanyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole has a molecular weight of 2241.24 g/mol, XLogP of 20.13, 19 rotatable bonds, 3 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for tris(carbon dioxide);2-chloro-5-ethyl-4-(trifluoromethyl)pyrimidine;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;methane;[4-methyl-2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol;[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol;7-methylsulfanyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole is sourced from PubChem (CID 159890140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).