2-methylbutyl 1-(4-acetylphenyl)-2-aminopyrrolo[3,2-b]quinoxaline-3-carboxylate

C24H24N4O3 — CID 3796161

IUPAC2-methylbutyl 1-(4-acetylphenyl)-2-aminopyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCCC(C)COC(=O)c1c(N)n(-c2ccc(C(C)=O)cc2)c2nc3ccccc3nc12
InChIInChI=1S/C24H24N4O3/c1-4-14(2)13-31-24(30)20-21-23(27-19-8-6-5-7-18(19)26-21)28(22(20)25)17-11-9-16(10-12-17)15(3)29/h5-12,14H,4,13,25H2,1-3H3
InChIKeyAYFSXOADOVKIHH-UHFFFAOYSA-N
MW416.48 g/mol
LogP4.56
Rot. Bonds6

About 2-methylbutyl 1-(4-acetylphenyl)-2-aminopyrrolo[3,2-b]quinoxaline-3-carboxylate

2-methylbutyl 1-(4-acetylphenyl)-2-aminopyrrolo[3,2-b]quinoxaline-3-carboxylate (PubChem CID 3796161) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-methylbutyl 1-(4-acetylphenyl)-2-aminopyrrolo[3,2-b]quinoxaline-3-carboxylate.

Molecular Properties

Compound Name2-methylbutyl 1-(4-acetylphenyl)-2-aminopyrrolo[3,2-b]quinoxaline-3-carboxylate
PubChem CID3796161
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Name2-methylbutyl 1-(4-acetylphenyl)-2-aminopyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCCC(C)COC(=O)c1c(N)n(-c2ccc(C(C)=O)cc2)c2nc3ccccc3nc12
InChIInChI=1S/C24H24N4O3/c1-4-14(2)13-31-24(30)20-21-23(27-19-8-6-5-7-18(19)26-21)28(22(20)25)17-11-9-16(10-12-17)15(3)29/h5-12,14H,4,13,25H2,1-3H3
InChIKeyAYFSXOADOVKIHH-UHFFFAOYSA-N
XLogP4.56
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-2-methylbutyl] 2-amino-1-(4-butoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 41084912
2-methylbutyl 2-amino-1-(3-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3798420
2-methylbutyl 2-amino-1-(3-methoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3793532
[(2S)-2-methylbutyl] 2-amino-1-(9-ethylcarbazol-3-yl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 40852206
[(2S)-2-methylbutyl] 2-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 41084902
[(2R)-2-methylbutyl] 2-amino-1-(2-methylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 7472331
2-methylbutyl 2-amino-1-cyclohexylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3800608
ethyl 2-amino-1-[4-(tetrazol-1-yl)phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 21007755
ethyl 2-amino-1-(4-ethoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 987444
[(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-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

Frequently Asked Questions

What is the IUPAC name of 2-methylbutyl 1-(4-acetylphenyl)-2-aminopyrrolo[3,2-b]quinoxaline-3-carboxylate?
The IUPAC name of 2-methylbutyl 1-(4-acetylphenyl)-2-aminopyrrolo[3,2-b]quinoxaline-3-carboxylate (CID 3796161) is 2-methylbutyl 1-(4-acetylphenyl)-2-aminopyrrolo[3,2-b]quinoxaline-3-carboxylate.
What is the SMILES notation for 2-methylbutyl 1-(4-acetylphenyl)-2-aminopyrrolo[3,2-b]quinoxaline-3-carboxylate?
The canonical SMILES for 2-methylbutyl 1-(4-acetylphenyl)-2-aminopyrrolo[3,2-b]quinoxaline-3-carboxylate is CCC(C)COC(=O)c1c(N)n(-c2ccc(C(C)=O)cc2)c2nc3ccccc3nc12.
What is the InChIKey of 2-methylbutyl 1-(4-acetylphenyl)-2-aminopyrrolo[3,2-b]quinoxaline-3-carboxylate?
The InChIKey is AYFSXOADOVKIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-4-14(2)13-31-24(30)20-21-23(27-19-8-6-5-7-18(19)26-21)28(22(20)25)17-11-9-16(10-12-17)15(3)29/h5-12,14H,4,13,25H2,1-3H3.
What are the key properties of 2-methylbutyl 1-(4-acetylphenyl)-2-aminopyrrolo[3,2-b]quinoxaline-3-carboxylate?
2-methylbutyl 1-(4-acetylphenyl)-2-aminopyrrolo[3,2-b]quinoxaline-3-carboxylate has a molecular weight of 416.48 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutyl 1-(4-acetylphenyl)-2-aminopyrrolo[3,2-b]quinoxaline-3-carboxylate is sourced from PubChem (CID 3796161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).