[2-[1-[[3-(aminomethyl)phenyl]methyl]indol-3-yl]-3-oxopyrazino[2,3-g]quinoxalin-4-yl] acetate

C28H22N6O3 — CID 70157404

IUPAC[2-[1-[[3-(aminomethyl)phenyl]methyl]indol-3-yl]-3-oxopyrazino[2,3-g]quinoxalin-4-yl] acetate
SMILESCC(=O)On1c(=O)c(-c2cn(Cc3cccc(CN)c3)c3ccccc23)nc2cc3nccnc3cc21
InChIInChI=1S/C28H22N6O3/c1-17(35)37-34-26-13-23-22(30-9-10-31-23)12-24(26)32-27(28(34)36)21-16-33(25-8-3-2-7-20(21)25)15-19-6-4-5-18(11-19)14-29/h2-13,16H,14-15,29H2,1H3
InChIKeyOYIBINGSPQFQRG-UHFFFAOYSA-N
MW490.52 g/mol
LogP3.44
Rot. Bonds5

About [2-[1-[[3-(aminomethyl)phenyl]methyl]indol-3-yl]-3-oxopyrazino[2,3-g]quinoxalin-4-yl] acetate

[2-[1-[[3-(aminomethyl)phenyl]methyl]indol-3-yl]-3-oxopyrazino[2,3-g]quinoxalin-4-yl] acetate (PubChem CID 70157404) has the molecular formula C28H22N6O3 and a molecular weight of 490.52 g/mol. Its IUPAC name is [2-[1-[[3-(aminomethyl)phenyl]methyl]indol-3-yl]-3-oxopyrazino[2,3-g]quinoxalin-4-yl] acetate.

Molecular Properties

Compound Name[2-[1-[[3-(aminomethyl)phenyl]methyl]indol-3-yl]-3-oxopyrazino[2,3-g]quinoxalin-4-yl] acetate
PubChem CID70157404
Molecular FormulaC28H22N6O3
Molecular Weight490.52 g/mol
Exact Mass490.18
IUPAC Name[2-[1-[[3-(aminomethyl)phenyl]methyl]indol-3-yl]-3-oxopyrazino[2,3-g]quinoxalin-4-yl] acetate
SMILESCC(=O)On1c(=O)c(-c2cn(Cc3cccc(CN)c3)c3ccccc23)nc2cc3nccnc3cc21
InChIInChI=1S/C28H22N6O3/c1-17(35)37-34-26-13-23-22(30-9-10-31-23)12-24(26)32-27(28(34)36)21-16-33(25-8-3-2-7-20(21)25)15-19-6-4-5-18(11-19)14-29/h2-13,16H,14-15,29H2,1H3
InChIKeyOYIBINGSPQFQRG-UHFFFAOYSA-N
XLogP3.44
TPSA117.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[1-[[3-(aminomethyl)phenyl]methyl]indol-3-yl]-3-oxopyrazino[2,3-g]quinoxalin-4-yl] acetate?
The IUPAC name of [2-[1-[[3-(aminomethyl)phenyl]methyl]indol-3-yl]-3-oxopyrazino[2,3-g]quinoxalin-4-yl] acetate (CID 70157404) is [2-[1-[[3-(aminomethyl)phenyl]methyl]indol-3-yl]-3-oxopyrazino[2,3-g]quinoxalin-4-yl] acetate.
What is the SMILES notation for [2-[1-[[3-(aminomethyl)phenyl]methyl]indol-3-yl]-3-oxopyrazino[2,3-g]quinoxalin-4-yl] acetate?
The canonical SMILES for [2-[1-[[3-(aminomethyl)phenyl]methyl]indol-3-yl]-3-oxopyrazino[2,3-g]quinoxalin-4-yl] acetate is CC(=O)On1c(=O)c(-c2cn(Cc3cccc(CN)c3)c3ccccc23)nc2cc3nccnc3cc21.
What is the InChIKey of [2-[1-[[3-(aminomethyl)phenyl]methyl]indol-3-yl]-3-oxopyrazino[2,3-g]quinoxalin-4-yl] acetate?
The InChIKey is OYIBINGSPQFQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N6O3/c1-17(35)37-34-26-13-23-22(30-9-10-31-23)12-24(26)32-27(28(34)36)21-16-33(25-8-3-2-7-20(21)25)15-19-6-4-5-18(11-19)14-29/h2-13,16H,14-15,29H2,1H3.
What are the key properties of [2-[1-[[3-(aminomethyl)phenyl]methyl]indol-3-yl]-3-oxopyrazino[2,3-g]quinoxalin-4-yl] acetate?
[2-[1-[[3-(aminomethyl)phenyl]methyl]indol-3-yl]-3-oxopyrazino[2,3-g]quinoxalin-4-yl] acetate has a molecular weight of 490.52 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[[3-(aminomethyl)phenyl]methyl]indol-3-yl]-3-oxopyrazino[2,3-g]quinoxalin-4-yl] acetate is sourced from PubChem (CID 70157404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).