butan-2-yl 2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate

C25H28N4O4 — CID 5179818

IUPACbutan-2-yl 2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCCC(C)OC(=O)c1c(N)n(CCc2ccc(OC)c(OC)c2)c2nc3ccccc3nc12
InChIInChI=1S/C25H28N4O4/c1-5-15(2)33-25(30)21-22-24(28-18-9-7-6-8-17(18)27-22)29(23(21)26)13-12-16-10-11-19(31-3)20(14-16)32-4/h6-11,14-15H,5,12-13,26H2,1-4H3
InChIKeyFUYBFPJIZLOSBF-UHFFFAOYSA-N
MW448.52 g/mol
LogP4.38
Rot. Bonds8

About butan-2-yl 2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate

butan-2-yl 2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate (PubChem CID 5179818) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is butan-2-yl 2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate.

Molecular Properties

Compound Namebutan-2-yl 2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
PubChem CID5179818
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Namebutan-2-yl 2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCCC(C)OC(=O)c1c(N)n(CCc2ccc(OC)c(OC)c2)c2nc3ccccc3nc12
InChIInChI=1S/C25H28N4O4/c1-5-15(2)33-25(30)21-22-24(28-18-9-7-6-8-17(18)27-22)29(23(21)26)13-12-16-10-11-19(31-3)20(14-16)32-4/h6-11,14-15H,5,12-13,26H2,1-4H3
InChIKeyFUYBFPJIZLOSBF-UHFFFAOYSA-N
XLogP4.38
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The IUPAC name of butan-2-yl 2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate (CID 5179818) is butan-2-yl 2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate.
What is the SMILES notation for butan-2-yl 2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The canonical SMILES for butan-2-yl 2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate is CCC(C)OC(=O)c1c(N)n(CCc2ccc(OC)c(OC)c2)c2nc3ccccc3nc12.
What is the InChIKey of butan-2-yl 2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The InChIKey is FUYBFPJIZLOSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-5-15(2)33-25(30)21-22-24(28-18-9-7-6-8-17(18)27-22)29(23(21)26)13-12-16-10-11-19(31-3)20(14-16)32-4/h6-11,14-15H,5,12-13,26H2,1-4H3.
What are the key properties of butan-2-yl 2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate?
butan-2-yl 2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate has a molecular weight of 448.52 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate is sourced from PubChem (CID 5179818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).