[(2R)-butan-2-yl] 2-amino-1-(3-ethoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate

C24H24N4O4 — CID 40955162

IUPAC[(2R)-butan-2-yl] 2-amino-1-(3-ethoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCCOC(=O)c1cccc(-n2c(N)c(C(=O)O[C@H](C)CC)c3nc4ccccc4nc32)c1
InChIInChI=1S/C24H24N4O4/c1-4-14(3)32-24(30)19-20-22(27-18-12-7-6-11-17(18)26-20)28(21(19)25)16-10-8-9-15(13-16)23(29)31-5-2/h6-14H,4-5,25H2,1-3H3/t14-/m1/s1
InChIKeyUHFMIEMYNIZHLH-CQSZACIVSA-N
MW432.48 g/mol
LogP4.29
Rot. Bonds6

About [(2R)-butan-2-yl] 2-amino-1-(3-ethoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate

[(2R)-butan-2-yl] 2-amino-1-(3-ethoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate (PubChem CID 40955162) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is [(2R)-butan-2-yl] 2-amino-1-(3-ethoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate.

Molecular Properties

Compound Name[(2R)-butan-2-yl] 2-amino-1-(3-ethoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
PubChem CID40955162
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Name[(2R)-butan-2-yl] 2-amino-1-(3-ethoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCCOC(=O)c1cccc(-n2c(N)c(C(=O)O[C@H](C)CC)c3nc4ccccc4nc32)c1
InChIInChI=1S/C24H24N4O4/c1-4-14(3)32-24(30)19-20-22(27-18-12-7-6-11-17(18)26-20)28(21(19)25)16-10-8-9-15(13-16)23(29)31-5-2/h6-14H,4-5,25H2,1-3H3/t14-/m1/s1
InChIKeyUHFMIEMYNIZHLH-CQSZACIVSA-N
XLogP4.29
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(2R)-butan-2-yl] 2-amino-1-(3-ethoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate with MolForge

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Related Compounds

butan-2-yl 2-amino-1-(3-ethylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 4233482
[(2R)-butan-2-yl] 2-amino-1-(3,4-dimethylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 40517555
[(2S)-butan-2-yl] 2-amino-1-(4-bromophenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 40852223
[(2S)-butan-2-yl] 2-amino-1-(4-chlorophenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2009033
[(2R)-butan-2-yl] 2-amino-1-(4-bromophenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 40852222
ethyl 2-amino-1-naphthalen-2-ylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 1180696
ethyl 2-amino-1-(3,5-dimethylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 987442
2-methylbutyl 2-amino-1-(3-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3798420
[(2R)-butan-2-yl] 2-amino-1-[(2S)-butan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 944323
ethyl 2-amino-1-(4-ethoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 987444
[(2S)-butan-2-yl] 2-amino-1-propylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 943166
2-methylbutyl 2-amino-1-(3-methoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3793532

Frequently Asked Questions

What is the IUPAC name of [(2R)-butan-2-yl] 2-amino-1-(3-ethoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The IUPAC name of [(2R)-butan-2-yl] 2-amino-1-(3-ethoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate (CID 40955162) is [(2R)-butan-2-yl] 2-amino-1-(3-ethoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate.
What is the SMILES notation for [(2R)-butan-2-yl] 2-amino-1-(3-ethoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The canonical SMILES for [(2R)-butan-2-yl] 2-amino-1-(3-ethoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate is CCOC(=O)c1cccc(-n2c(N)c(C(=O)O[C@H](C)CC)c3nc4ccccc4nc32)c1.
What is the InChIKey of [(2R)-butan-2-yl] 2-amino-1-(3-ethoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The InChIKey is UHFMIEMYNIZHLH-CQSZACIVSA-N. The full InChI is InChI=1S/C24H24N4O4/c1-4-14(3)32-24(30)19-20-22(27-18-12-7-6-11-17(18)26-20)28(21(19)25)16-10-8-9-15(13-16)23(29)31-5-2/h6-14H,4-5,25H2,1-3H3/t14-/m1/s1.
What are the key properties of [(2R)-butan-2-yl] 2-amino-1-(3-ethoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
[(2R)-butan-2-yl] 2-amino-1-(3-ethoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate has a molecular weight of 432.48 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-butan-2-yl] 2-amino-1-(3-ethoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate is sourced from PubChem (CID 40955162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).