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4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(3-chloro-2-methylphenyl)piperazine-1-carboxamide

C23H21BrClN5O — CID 50805150

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(3-chloro-2-methylphenyl)piperazine-1-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)N1CCN(c2nc3cc(Br)ccc3n3cccc23)CC1
InChIInChI=1S/C23H21BrClN5O/c1-15-17(25)4-2-5-18(15)27-23(31)29-12-10-28(11-13-29)22-21-6-3-9-30(21)20-8-7-16(24)14-19(20)26-22/h2-9,14H,10-13H2,1H3,(H,27,31)
InChIKeyIYFUEABQVVCBNP-UHFFFAOYSA-N
MW498.81 g/mol
LogP5.57
Rot. Bonds2

About 4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(3-chloro-2-methylphenyl)piperazine-1-carboxamide

4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(3-chloro-2-methylphenyl)piperazine-1-carboxamide (PubChem CID 50805150) has the molecular formula C23H21BrClN5O and a molecular weight of 498.81 g/mol. Its IUPAC name is 4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(3-chloro-2-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(3-chloro-2-methylphenyl)piperazine-1-carboxamide
PubChem CID50805150
Molecular FormulaC23H21BrClN5O
Molecular Weight498.81 g/mol
Exact Mass497.06
IUPAC Name4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(3-chloro-2-methylphenyl)piperazine-1-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)N1CCN(c2nc3cc(Br)ccc3n3cccc23)CC1
InChIInChI=1S/C23H21BrClN5O/c1-15-17(25)4-2-5-18(15)27-23(31)29-12-10-28(11-13-29)22-21-6-3-9-30(21)20-8-7-16(24)14-19(20)26-22/h2-9,14H,10-13H2,1H3,(H,27,31)
InChIKeyIYFUEABQVVCBNP-UHFFFAOYSA-N
XLogP5.57
TPSA52.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.81
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(3-chloro-2-methylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(3-chloro-2-methylphenyl)piperazine-1-carboxamide (CID 50805150) is 4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(3-chloro-2-methylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(3-chloro-2-methylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(3-chloro-2-methylphenyl)piperazine-1-carboxamide is Cc1c(Cl)cccc1NC(=O)N1CCN(c2nc3cc(Br)ccc3n3cccc23)CC1.
What is the InChIKey of 4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(3-chloro-2-methylphenyl)piperazine-1-carboxamide?
The InChIKey is IYFUEABQVVCBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrClN5O/c1-15-17(25)4-2-5-18(15)27-23(31)29-12-10-28(11-13-29)22-21-6-3-9-30(21)20-8-7-16(24)14-19(20)26-22/h2-9,14H,10-13H2,1H3,(H,27,31).
What are the key properties of 4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(3-chloro-2-methylphenyl)piperazine-1-carboxamide?
4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(3-chloro-2-methylphenyl)piperazine-1-carboxamide has a molecular weight of 498.81 g/mol, XLogP of 5.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(3-chloro-2-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 50805150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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