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

C23H24N4O2 — CID 40517555

IUPAC[(2R)-butan-2-yl] 2-amino-1-(3,4-dimethylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCC[C@@H](C)OC(=O)c1c(N)n(-c2ccc(C)c(C)c2)c2nc3ccccc3nc12
InChIInChI=1S/C23H24N4O2/c1-5-15(4)29-23(28)19-20-22(26-18-9-7-6-8-17(18)25-20)27(21(19)24)16-11-10-13(2)14(3)12-16/h6-12,15H,5,24H2,1-4H3/t15-/m1/s1
InChIKeyJHAVFEXJDCSZAO-OAHLLOKOSA-N
MW388.47 g/mol
LogP4.73
Rot. Bonds4

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

[(2R)-butan-2-yl] 2-amino-1-(3,4-dimethylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate (PubChem CID 40517555) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is [(2R)-butan-2-yl] 2-amino-1-(3,4-dimethylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate.

Molecular Properties

Compound Name[(2R)-butan-2-yl] 2-amino-1-(3,4-dimethylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
PubChem CID40517555
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC Name[(2R)-butan-2-yl] 2-amino-1-(3,4-dimethylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCC[C@@H](C)OC(=O)c1c(N)n(-c2ccc(C)c(C)c2)c2nc3ccccc3nc12
InChIInChI=1S/C23H24N4O2/c1-5-15(4)29-23(28)19-20-22(26-18-9-7-6-8-17(18)25-20)27(21(19)24)16-11-10-13(2)14(3)12-16/h6-12,15H,5,24H2,1-4H3/t15-/m1/s1
InChIKeyJHAVFEXJDCSZAO-OAHLLOKOSA-N
XLogP4.73
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-butan-2-yl] 2-amino-1-(3,4-dimethylphenyl)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
[(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
[(2R)-butan-2-yl] 2-amino-1-(3-ethoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 40955162
[(2R)-butan-2-yl] 2-amino-1-[(2S)-butan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 944323
ethyl 2-amino-1-naphthalen-2-ylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 1180696
[(2S)-butan-2-yl] 2-amino-1-propylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 943166
ethyl 2-amino-1-(4-ethoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 987444
[(2R)-butan-2-yl] 2-amino-1-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 944403
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

Frequently Asked Questions

What is the IUPAC name of [(2R)-butan-2-yl] 2-amino-1-(3,4-dimethylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The IUPAC name of [(2R)-butan-2-yl] 2-amino-1-(3,4-dimethylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate (CID 40517555) is [(2R)-butan-2-yl] 2-amino-1-(3,4-dimethylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate.
What is the SMILES notation for [(2R)-butan-2-yl] 2-amino-1-(3,4-dimethylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The canonical SMILES for [(2R)-butan-2-yl] 2-amino-1-(3,4-dimethylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate is CC[C@@H](C)OC(=O)c1c(N)n(-c2ccc(C)c(C)c2)c2nc3ccccc3nc12.
What is the InChIKey of [(2R)-butan-2-yl] 2-amino-1-(3,4-dimethylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The InChIKey is JHAVFEXJDCSZAO-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H24N4O2/c1-5-15(4)29-23(28)19-20-22(26-18-9-7-6-8-17(18)25-20)27(21(19)24)16-11-10-13(2)14(3)12-16/h6-12,15H,5,24H2,1-4H3/t15-/m1/s1.
What are the key properties of [(2R)-butan-2-yl] 2-amino-1-(3,4-dimethylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
[(2R)-butan-2-yl] 2-amino-1-(3,4-dimethylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate has a molecular weight of 388.47 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-butan-2-yl] 2-amino-1-(3,4-dimethylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate is sourced from PubChem (CID 40517555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).