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

C21H19BrN4O2 — CID 40852223

IUPAC[(2S)-butan-2-yl] 2-amino-1-(4-bromophenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCC[C@H](C)OC(=O)c1c(N)n(-c2ccc(Br)cc2)c2nc3ccccc3nc12
InChIInChI=1S/C21H19BrN4O2/c1-3-12(2)28-21(27)17-18-20(25-16-7-5-4-6-15(16)24-18)26(19(17)23)14-10-8-13(22)9-11-14/h4-12H,3,23H2,1-2H3/t12-/m0/s1
InChIKeyVCUNPOQRJRPERL-LBPRGKRZSA-N
MW439.31 g/mol
LogP4.87
Rot. Bonds4

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

[(2S)-butan-2-yl] 2-amino-1-(4-bromophenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate (PubChem CID 40852223) has the molecular formula C21H19BrN4O2 and a molecular weight of 439.31 g/mol. Its IUPAC name is [(2S)-butan-2-yl] 2-amino-1-(4-bromophenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate.

Molecular Properties

Compound Name[(2S)-butan-2-yl] 2-amino-1-(4-bromophenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
PubChem CID40852223
Molecular FormulaC21H19BrN4O2
Molecular Weight439.31 g/mol
Exact Mass438.07
IUPAC Name[(2S)-butan-2-yl] 2-amino-1-(4-bromophenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCC[C@H](C)OC(=O)c1c(N)n(-c2ccc(Br)cc2)c2nc3ccccc3nc12
InChIInChI=1S/C21H19BrN4O2/c1-3-12(2)28-21(27)17-18-20(25-16-7-5-4-6-15(16)24-18)26(19(17)23)14-10-8-13(22)9-11-14/h4-12H,3,23H2,1-2H3/t12-/m0/s1
InChIKeyVCUNPOQRJRPERL-LBPRGKRZSA-N
XLogP4.87
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.31
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-butan-2-yl] 2-amino-1-(4-bromophenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate with MolForge

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Related Compounds

[(2R)-butan-2-yl] 2-amino-1-(4-bromophenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 40852222
[(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-(3,4-dimethylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 40517555
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-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
[(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
2-methylbutyl 1-(4-acetylphenyl)-2-aminopyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3796161
propyl 2-amino-1-(4-ethoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2021301
[(2S)-butan-2-yl] 2-amino-1-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2008652

Frequently Asked Questions

What is the IUPAC name of [(2S)-butan-2-yl] 2-amino-1-(4-bromophenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The IUPAC name of [(2S)-butan-2-yl] 2-amino-1-(4-bromophenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate (CID 40852223) is [(2S)-butan-2-yl] 2-amino-1-(4-bromophenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate.
What is the SMILES notation for [(2S)-butan-2-yl] 2-amino-1-(4-bromophenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The canonical SMILES for [(2S)-butan-2-yl] 2-amino-1-(4-bromophenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate is CC[C@H](C)OC(=O)c1c(N)n(-c2ccc(Br)cc2)c2nc3ccccc3nc12.
What is the InChIKey of [(2S)-butan-2-yl] 2-amino-1-(4-bromophenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The InChIKey is VCUNPOQRJRPERL-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H19BrN4O2/c1-3-12(2)28-21(27)17-18-20(25-16-7-5-4-6-15(16)24-18)26(19(17)23)14-10-8-13(22)9-11-14/h4-12H,3,23H2,1-2H3/t12-/m0/s1.
What are the key properties of [(2S)-butan-2-yl] 2-amino-1-(4-bromophenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
[(2S)-butan-2-yl] 2-amino-1-(4-bromophenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate has a molecular weight of 439.31 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-butan-2-yl] 2-amino-1-(4-bromophenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate is sourced from PubChem (CID 40852223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).