tert-butyl 2-[6-(10-chloro-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)indol-1-yl]acetate

C25H24ClN3O3 — CID 59473664

IUPACtert-butyl 2-[6-(10-chloro-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)indol-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1ccc2ccc(N3CCn4c(c(Cl)c5ccccc54)C3=O)cc21
InChIInChI=1S/C25H24ClN3O3/c1-25(2,3)32-21(30)15-27-11-10-16-8-9-17(14-20(16)27)28-12-13-29-19-7-5-4-6-18(19)22(26)23(29)24(28)31/h4-11,14H,12-13,15H2,1-3H3
InChIKeyDASKOKOGHJZPJP-UHFFFAOYSA-N
MW449.94 g/mol
LogP5.25
Rot. Bonds3

About tert-butyl 2-[6-(10-chloro-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)indol-1-yl]acetate

tert-butyl 2-[6-(10-chloro-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)indol-1-yl]acetate (PubChem CID 59473664) has the molecular formula C25H24ClN3O3 and a molecular weight of 449.94 g/mol. Its IUPAC name is tert-butyl 2-[6-(10-chloro-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)indol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[6-(10-chloro-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)indol-1-yl]acetate
PubChem CID59473664
Molecular FormulaC25H24ClN3O3
Molecular Weight449.94 g/mol
Exact Mass449.15
IUPAC Nametert-butyl 2-[6-(10-chloro-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)indol-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1ccc2ccc(N3CCn4c(c(Cl)c5ccccc54)C3=O)cc21
InChIInChI=1S/C25H24ClN3O3/c1-25(2,3)32-21(30)15-27-11-10-16-8-9-17(14-20(16)27)28-12-13-29-19-7-5-4-6-18(19)22(26)23(29)24(28)31/h4-11,14H,12-13,15H2,1-3H3
InChIKeyDASKOKOGHJZPJP-UHFFFAOYSA-N
XLogP5.25
TPSA56.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.94
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-(10-chloro-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)indol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[6-(10-chloro-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)indol-1-yl]acetate (CID 59473664) is tert-butyl 2-[6-(10-chloro-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)indol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[6-(10-chloro-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)indol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[6-(10-chloro-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)indol-1-yl]acetate is CC(C)(C)OC(=O)Cn1ccc2ccc(N3CCn4c(c(Cl)c5ccccc54)C3=O)cc21.
What is the InChIKey of tert-butyl 2-[6-(10-chloro-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)indol-1-yl]acetate?
The InChIKey is DASKOKOGHJZPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O3/c1-25(2,3)32-21(30)15-27-11-10-16-8-9-17(14-20(16)27)28-12-13-29-19-7-5-4-6-18(19)22(26)23(29)24(28)31/h4-11,14H,12-13,15H2,1-3H3.
What are the key properties of tert-butyl 2-[6-(10-chloro-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)indol-1-yl]acetate?
tert-butyl 2-[6-(10-chloro-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)indol-1-yl]acetate has a molecular weight of 449.94 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-(10-chloro-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)indol-1-yl]acetate is sourced from PubChem (CID 59473664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).