Ethyl 2-[8-(hydroxymethyl)-7-methylsulfinyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate

C₂₄H₂₇F₃N₄O₄S — CID 144981443

About Ethyl 2-[8-(hydroxymethyl)-7-methylsulfinyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate

Ethyl 2-[8-(hydroxymethyl)-7-methylsulfinyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 144981443) has the molecular formula C₂₄H₂₇F₃N₄O₄S and a molecular weight of 524.57 g/mol. Its IUPAC name is ethyl 2-[8-(hydroxymethyl)-7-methylsulfinyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: Ethyl 2-[8-(hydroxymethyl)-7-methylsulfinyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
• PubChem CID: 144981443
• Molecular Formula: C₂₄H₂₇F₃N₄O₄S
• Molecular Weight: 524.57 g/mol
• Exact Mass: 524.17
• IUPAC Name: ethyl 2-[8-(hydroxymethyl)-7-methylsulfinyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
• SMILES: CCOC(=O)c1cnc(N2CCn3c(cc4cc(CO)c(S(C)=O)cc43)C2C(C)C)nc1C(F)(F)F
• InChI: InChI=1S/C24H27F3N4O4S/c1-5-35-22(33)16-11-28-23(29-21(16)24(25,26)27)31-7-6-30-17-10-19(36(4)34)15(12-32)8-14(17)9-18(30)20(31)13(2)3/h8-11,13,20,32H,5-7,12H2,1-4H3
• InChIKey: MYMJSLSFKLIZKE-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 97.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.57
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of Ethyl 2-[8-(hydroxymethyl)-7-methylsulfinyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?

The IUPAC name of Ethyl 2-[8-(hydroxymethyl)-7-methylsulfinyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 144981443) is ethyl 2-[8-(hydroxymethyl)-7-methylsulfinyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate.

What is the SMILES notation for Ethyl 2-[8-(hydroxymethyl)-7-methylsulfinyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?

The canonical SMILES for Ethyl 2-[8-(hydroxymethyl)-7-methylsulfinyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N2CCn3c(cc4cc(CO)c(S(C)=O)cc43)C2C(C)C)nc1C(F)(F)F.

What is the InChIKey of Ethyl 2-[8-(hydroxymethyl)-7-methylsulfinyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?

The InChIKey is MYMJSLSFKLIZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O4S/c1-5-35-22(33)16-11-28-23(29-21(16)24(25,26)27)31-7-6-30-17-10-19(36(4)34)15(12-32)8-14(17)9-18(30)20(31)13(2)3/h8-11,13,20,32H,5-7,12H2,1-4H3.

What are the key properties of Ethyl 2-[8-(hydroxymethyl)-7-methylsulfinyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?

Ethyl 2-[8-(hydroxymethyl)-7-methylsulfinyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 524.57 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 2-[8-(hydroxymethyl)-7-methylsulfinyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 144981443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 144981443 — identifiers, structure, computed properties (public domain)

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