[7-methylsulfonyl-10-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol

C21H23F3N4O3S — CID 118607983

IUPAC[7-methylsulfonyl-10-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol
SMILESCC(C)c1c2n(c3cc(S(C)(=O)=O)c(CO)cc13)CCN(c1nccc(C(F)(F)F)n1)C2
InChIInChI=1S/C21H23F3N4O3S/c1-12(2)19-14-8-13(11-29)17(32(3,30)31)9-15(14)28-7-6-27(10-16(19)28)20-25-5-4-18(26-20)21(22,23)24/h4-5,8-9,12,29H,6-7,10-11H2,1-3H3
InChIKeyIYLDWRVUNAMUBS-UHFFFAOYSA-N
MW468.50 g/mol
LogP3.49
Rot. Bonds4

About [7-methylsulfonyl-10-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol

[7-methylsulfonyl-10-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol (PubChem CID 118607983) has the molecular formula C21H23F3N4O3S and a molecular weight of 468.50 g/mol. Its IUPAC name is [7-methylsulfonyl-10-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol.

Molecular Properties

Compound Name[7-methylsulfonyl-10-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol
PubChem CID118607983
Molecular FormulaC21H23F3N4O3S
Molecular Weight468.50 g/mol
Exact Mass468.14
IUPAC Name[7-methylsulfonyl-10-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol
SMILESCC(C)c1c2n(c3cc(S(C)(=O)=O)c(CO)cc13)CCN(c1nccc(C(F)(F)F)n1)C2
InChIInChI=1S/C21H23F3N4O3S/c1-12(2)19-14-8-13(11-29)17(32(3,30)31)9-15(14)28-7-6-27(10-16(19)28)20-25-5-4-18(26-20)21(22,23)24/h4-5,8-9,12,29H,6-7,10-11H2,1-3H3
InChIKeyIYLDWRVUNAMUBS-UHFFFAOYSA-N
XLogP3.49
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-methylsulfonyl-10-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol?
The IUPAC name of [7-methylsulfonyl-10-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol (CID 118607983) is [7-methylsulfonyl-10-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol.
What is the SMILES notation for [7-methylsulfonyl-10-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol?
The canonical SMILES for [7-methylsulfonyl-10-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol is CC(C)c1c2n(c3cc(S(C)(=O)=O)c(CO)cc13)CCN(c1nccc(C(F)(F)F)n1)C2.
What is the InChIKey of [7-methylsulfonyl-10-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol?
The InChIKey is IYLDWRVUNAMUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O3S/c1-12(2)19-14-8-13(11-29)17(32(3,30)31)9-15(14)28-7-6-27(10-16(19)28)20-25-5-4-18(26-20)21(22,23)24/h4-5,8-9,12,29H,6-7,10-11H2,1-3H3.
What are the key properties of [7-methylsulfonyl-10-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol?
[7-methylsulfonyl-10-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol has a molecular weight of 468.50 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-methylsulfonyl-10-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol is sourced from PubChem (CID 118607983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).