ethyl 2-[8-(hydroxymethyl)-1-methyl-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate

C22H23F3N4O5S — CID 130234719

IUPACethyl 2-[8-(hydroxymethyl)-1-methyl-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCn3c(cc4cc(CO)c(S(C)(=O)=O)cc43)C2C)nc1C(F)(F)F
InChIInChI=1S/C22H23F3N4O5S/c1-4-34-20(31)15-10-26-21(27-19(15)22(23,24)25)28-5-6-29-16(12(28)2)8-13-7-14(11-30)18(9-17(13)29)35(3,32)33/h7-10,12,30H,4-6,11H2,1-3H3
InChIKeyBVIDXQBORGCEAP-UHFFFAOYSA-N
MW512.51 g/mol
LogP3.10
Rot. Bonds5

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

ethyl 2-[8-(hydroxymethyl)-1-methyl-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 130234719) has the molecular formula C22H23F3N4O5S and a molecular weight of 512.51 g/mol. Its IUPAC name is ethyl 2-[8-(hydroxymethyl)-1-methyl-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[8-(hydroxymethyl)-1-methyl-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID130234719
Molecular FormulaC22H23F3N4O5S
Molecular Weight512.51 g/mol
Exact Mass512.13
IUPAC Nameethyl 2-[8-(hydroxymethyl)-1-methyl-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCn3c(cc4cc(CO)c(S(C)(=O)=O)cc43)C2C)nc1C(F)(F)F
InChIInChI=1S/C22H23F3N4O5S/c1-4-34-20(31)15-10-26-21(27-19(15)22(23,24)25)28-5-6-29-16(12(28)2)8-13-7-14(11-30)18(9-17(13)29)35(3,32)33/h7-10,12,30H,4-6,11H2,1-3H3
InChIKeyBVIDXQBORGCEAP-UHFFFAOYSA-N
XLogP3.10
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.51
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[8-(hydroxymethyl)-1-methyl-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[8-(hydroxymethyl)-1-methyl-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 130234719) is ethyl 2-[8-(hydroxymethyl)-1-methyl-7-methylsulfonyl-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)-1-methyl-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[8-(hydroxymethyl)-1-methyl-7-methylsulfonyl-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)=O)cc43)C2C)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-[8-(hydroxymethyl)-1-methyl-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is BVIDXQBORGCEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O5S/c1-4-34-20(31)15-10-26-21(27-19(15)22(23,24)25)28-5-6-29-16(12(28)2)8-13-7-14(11-30)18(9-17(13)29)35(3,32)33/h7-10,12,30H,4-6,11H2,1-3H3.
What are the key properties of ethyl 2-[8-(hydroxymethyl)-1-methyl-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
ethyl 2-[8-(hydroxymethyl)-1-methyl-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 512.51 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[8-(hydroxymethyl)-1-methyl-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 130234719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).