methyl 2-[[4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)piperazine-1-carbonyl]amino]benzoate

C24H22BrN5O3 — CID 50805289

IUPACmethyl 2-[[4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCN(c2nc3cc(Br)ccc3n3cccc23)CC1
InChIInChI=1S/C24H22BrN5O3/c1-33-23(31)17-5-2-3-6-18(17)27-24(32)29-13-11-28(12-14-29)22-21-7-4-10-30(21)20-9-8-16(25)15-19(20)26-22/h2-10,15H,11-14H2,1H3,(H,27,32)
InChIKeyIXVBODHQOXTWHM-UHFFFAOYSA-N
MW508.38 g/mol
LogP4.39
Rot. Bonds3

About methyl 2-[[4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)piperazine-1-carbonyl]amino]benzoate

methyl 2-[[4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)piperazine-1-carbonyl]amino]benzoate (PubChem CID 50805289) has the molecular formula C24H22BrN5O3 and a molecular weight of 508.38 g/mol. Its IUPAC name is methyl 2-[[4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)piperazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)piperazine-1-carbonyl]amino]benzoate
PubChem CID50805289
Molecular FormulaC24H22BrN5O3
Molecular Weight508.38 g/mol
Exact Mass507.09
IUPAC Namemethyl 2-[[4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCN(c2nc3cc(Br)ccc3n3cccc23)CC1
InChIInChI=1S/C24H22BrN5O3/c1-33-23(31)17-5-2-3-6-18(17)27-24(32)29-13-11-28(12-14-29)22-21-7-4-10-30(21)20-9-8-16(25)15-19(20)26-22/h2-10,15H,11-14H2,1H3,(H,27,32)
InChIKeyIXVBODHQOXTWHM-UHFFFAOYSA-N
XLogP4.39
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.38
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)piperazine-1-carbonyl]amino]benzoate with MolForge

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Related Compounds

4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 50805222
4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(3-chloro-2-methylphenyl)piperazine-1-carboxamide
CID 50805150
4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(2,4-difluorophenyl)piperazine-1-carboxamide
CID 50805060
4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(3-chloro-2-methylphenyl)-1,4-diazepane-1-carboxamide
CID 50805283
4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(4-chlorophenyl)piperazine-1-carboxamide
CID 50805266
4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 50805291
4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(4-fluorophenyl)-1,4-diazepane-1-carboxamide
CID 50805027
4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-N-(2-methylphenyl)piperazine-1-carboxamide
CID 20876985
4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(3-chlorophenyl)-1,4-diazepane-1-carboxamide
CID 50805348
N-(3-bromophenyl)-4-pyrrolo[1,2-a]quinoxalin-4-yl-1,4-diazepane-1-carboxamide
CID 50805257
N-(2-chloro-4-methylphenyl)-4-pyrrolo[1,2-a]quinoxalin-4-ylpiperazine-1-carboxamide
CID 50805246
methyl 2-[[4-(4-ethyl-3-oxoquinoxalin-2-yl)piperazine-1-carbonyl]amino]benzoate
CID 53070062

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)piperazine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)piperazine-1-carbonyl]amino]benzoate (CID 50805289) is methyl 2-[[4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)piperazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)piperazine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)piperazine-1-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)N1CCN(c2nc3cc(Br)ccc3n3cccc23)CC1.
What is the InChIKey of methyl 2-[[4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)piperazine-1-carbonyl]amino]benzoate?
The InChIKey is IXVBODHQOXTWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN5O3/c1-33-23(31)17-5-2-3-6-18(17)27-24(32)29-13-11-28(12-14-29)22-21-7-4-10-30(21)20-9-8-16(25)15-19(20)26-22/h2-10,15H,11-14H2,1H3,(H,27,32).
What are the key properties of methyl 2-[[4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)piperazine-1-carbonyl]amino]benzoate?
methyl 2-[[4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)piperazine-1-carbonyl]amino]benzoate has a molecular weight of 508.38 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)piperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 50805289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).