tert-butyl 10-(2-chloro-2-oxoacetyl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate

C18H19ClN2O4 — CID 10044224

IUPACtert-butyl 10-(2-chloro-2-oxoacetyl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2c(c(C(=O)C(=O)Cl)c3ccccc32)C1
InChIInChI=1S/C18H19ClN2O4/c1-18(2,3)25-17(24)20-8-9-21-12-7-5-4-6-11(12)14(13(21)10-20)15(22)16(19)23/h4-7H,8-10H2,1-3H3
InChIKeyVHBDIHYLJSPWMM-UHFFFAOYSA-N
MW362.81 g/mol
LogP3.34
Rot. Bonds2

About tert-butyl 10-(2-chloro-2-oxoacetyl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate

tert-butyl 10-(2-chloro-2-oxoacetyl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate (PubChem CID 10044224) has the molecular formula C18H19ClN2O4 and a molecular weight of 362.81 g/mol. Its IUPAC name is tert-butyl 10-(2-chloro-2-oxoacetyl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 10-(2-chloro-2-oxoacetyl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate
PubChem CID10044224
Molecular FormulaC18H19ClN2O4
Molecular Weight362.81 g/mol
Exact Mass362.10
IUPAC Nametert-butyl 10-(2-chloro-2-oxoacetyl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2c(c(C(=O)C(=O)Cl)c3ccccc32)C1
InChIInChI=1S/C18H19ClN2O4/c1-18(2,3)25-17(24)20-8-9-21-12-7-5-4-6-11(12)14(13(21)10-20)15(22)16(19)23/h4-7H,8-10H2,1-3H3
InChIKeyVHBDIHYLJSPWMM-UHFFFAOYSA-N
XLogP3.34
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.81
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 10-(2-chloro-2-oxoacetyl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate?
The IUPAC name of tert-butyl 10-(2-chloro-2-oxoacetyl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate (CID 10044224) is tert-butyl 10-(2-chloro-2-oxoacetyl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate.
What is the SMILES notation for tert-butyl 10-(2-chloro-2-oxoacetyl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate?
The canonical SMILES for tert-butyl 10-(2-chloro-2-oxoacetyl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate is CC(C)(C)OC(=O)N1CCn2c(c(C(=O)C(=O)Cl)c3ccccc32)C1.
What is the InChIKey of tert-butyl 10-(2-chloro-2-oxoacetyl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate?
The InChIKey is VHBDIHYLJSPWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O4/c1-18(2,3)25-17(24)20-8-9-21-12-7-5-4-6-11(12)14(13(21)10-20)15(22)16(19)23/h4-7H,8-10H2,1-3H3.
What are the key properties of tert-butyl 10-(2-chloro-2-oxoacetyl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate?
tert-butyl 10-(2-chloro-2-oxoacetyl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate has a molecular weight of 362.81 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 10-(2-chloro-2-oxoacetyl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate is sourced from PubChem (CID 10044224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).