4-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-9-methylpyrrolo[1,2-a]quinoxaline

C21H21BrN4S — CID 10741812

IUPAC4-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-9-methylpyrrolo[1,2-a]quinoxaline
SMILESCc1cccc2nc(N3CCN(Cc4ccc(Br)s4)CC3)c3cccn3c12
InChIInChI=1S/C21H21BrN4S/c1-15-4-2-5-17-20(15)26-9-3-6-18(26)21(23-17)25-12-10-24(11-13-25)14-16-7-8-19(22)27-16/h2-9H,10-14H2,1H3
InChIKeyZEJUCMNKDYTCFT-UHFFFAOYSA-N
MW441.40 g/mol
LogP4.94
Rot. Bonds3

About 4-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-9-methylpyrrolo[1,2-a]quinoxaline

4-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-9-methylpyrrolo[1,2-a]quinoxaline (PubChem CID 10741812) has the molecular formula C21H21BrN4S and a molecular weight of 441.40 g/mol. Its IUPAC name is 4-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-9-methylpyrrolo[1,2-a]quinoxaline.

Molecular Properties

Compound Name4-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-9-methylpyrrolo[1,2-a]quinoxaline
PubChem CID10741812
Molecular FormulaC21H21BrN4S
Molecular Weight441.40 g/mol
Exact Mass440.07
IUPAC Name4-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-9-methylpyrrolo[1,2-a]quinoxaline
SMILESCc1cccc2nc(N3CCN(Cc4ccc(Br)s4)CC3)c3cccn3c12
InChIInChI=1S/C21H21BrN4S/c1-15-4-2-5-17-20(15)26-9-3-6-18(26)21(23-17)25-12-10-24(11-13-25)14-16-7-8-19(22)27-16/h2-9H,10-14H2,1H3
InChIKeyZEJUCMNKDYTCFT-UHFFFAOYSA-N
XLogP4.94
TPSA23.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.40
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-9-methylpyrrolo[1,2-a]quinoxaline?
The IUPAC name of 4-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-9-methylpyrrolo[1,2-a]quinoxaline (CID 10741812) is 4-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-9-methylpyrrolo[1,2-a]quinoxaline.
What is the SMILES notation for 4-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-9-methylpyrrolo[1,2-a]quinoxaline?
The canonical SMILES for 4-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-9-methylpyrrolo[1,2-a]quinoxaline is Cc1cccc2nc(N3CCN(Cc4ccc(Br)s4)CC3)c3cccn3c12.
What is the InChIKey of 4-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-9-methylpyrrolo[1,2-a]quinoxaline?
The InChIKey is ZEJUCMNKDYTCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4S/c1-15-4-2-5-17-20(15)26-9-3-6-18(26)21(23-17)25-12-10-24(11-13-25)14-16-7-8-19(22)27-16/h2-9H,10-14H2,1H3.
What are the key properties of 4-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-9-methylpyrrolo[1,2-a]quinoxaline?
4-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-9-methylpyrrolo[1,2-a]quinoxaline has a molecular weight of 441.40 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-9-methylpyrrolo[1,2-a]quinoxaline is sourced from PubChem (CID 10741812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).