7-butylsulfanyl-1-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indole

C23H27F3N4S — CID 144981423

IUPAC7-butylsulfanyl-1-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indole
SMILESCCCCSc1ccc2cc3n(c2c1)CCN(c1nccc(C(F)(F)F)n1)C3C(C)C
InChIInChI=1S/C23H27F3N4S/c1-4-5-12-31-17-7-6-16-13-19-21(15(2)3)30(11-10-29(19)18(16)14-17)22-27-9-8-20(28-22)23(24,25)26/h6-9,13-15,21H,4-5,10-12H2,1-3H3
InChIKeyFZAIHQNINROOGG-UHFFFAOYSA-N
MW448.56 g/mol
LogP6.56
Rot. Bonds6

About 7-butylsulfanyl-1-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indole

7-butylsulfanyl-1-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indole (PubChem CID 144981423) has the molecular formula C23H27F3N4S and a molecular weight of 448.56 g/mol. Its IUPAC name is 7-butylsulfanyl-1-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indole.

Molecular Properties

Compound Name7-butylsulfanyl-1-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indole
PubChem CID144981423
Molecular FormulaC23H27F3N4S
Molecular Weight448.56 g/mol
Exact Mass448.19
IUPAC Name7-butylsulfanyl-1-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indole
SMILESCCCCSc1ccc2cc3n(c2c1)CCN(c1nccc(C(F)(F)F)n1)C3C(C)C
InChIInChI=1S/C23H27F3N4S/c1-4-5-12-31-17-7-6-16-13-19-21(15(2)3)30(11-10-29(19)18(16)14-17)22-27-9-8-20(28-22)23(24,25)26/h6-9,13-15,21H,4-5,10-12H2,1-3H3
InChIKeyFZAIHQNINROOGG-UHFFFAOYSA-N
XLogP6.56
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-butylsulfanyl-1-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indole?
The IUPAC name of 7-butylsulfanyl-1-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indole (CID 144981423) is 7-butylsulfanyl-1-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indole.
What is the SMILES notation for 7-butylsulfanyl-1-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indole?
The canonical SMILES for 7-butylsulfanyl-1-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indole is CCCCSc1ccc2cc3n(c2c1)CCN(c1nccc(C(F)(F)F)n1)C3C(C)C.
What is the InChIKey of 7-butylsulfanyl-1-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indole?
The InChIKey is FZAIHQNINROOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4S/c1-4-5-12-31-17-7-6-16-13-19-21(15(2)3)30(11-10-29(19)18(16)14-17)22-27-9-8-20(28-22)23(24,25)26/h6-9,13-15,21H,4-5,10-12H2,1-3H3.
What are the key properties of 7-butylsulfanyl-1-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indole?
7-butylsulfanyl-1-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indole has a molecular weight of 448.56 g/mol, XLogP of 6.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butylsulfanyl-1-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indole is sourced from PubChem (CID 144981423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).