4-bromo-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide

C30H28BrN3O3 — CID 42752023

IUPAC4-bromo-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide
SMILESCOc1ccc(C2c3cccn3-c3ccccc3N2C(=O)CN(C(=O)c2ccc(Br)cc2)C(C)C)cc1
InChIInChI=1S/C30H28BrN3O3/c1-20(2)33(30(36)22-10-14-23(31)15-11-22)19-28(35)34-26-8-5-4-7-25(26)32-18-6-9-27(32)29(34)21-12-16-24(37-3)17-13-21/h4-18,20,29H,19H2,1-3H3
InChIKeyTWUULNLXLYBPAH-UHFFFAOYSA-N
MW558.48 g/mol
LogP6.24
Rot. Bonds6

About 4-bromo-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide

4-bromo-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide (PubChem CID 42752023) has the molecular formula C30H28BrN3O3 and a molecular weight of 558.48 g/mol. Its IUPAC name is 4-bromo-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-bromo-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide
PubChem CID42752023
Molecular FormulaC30H28BrN3O3
Molecular Weight558.48 g/mol
Exact Mass557.13
IUPAC Name4-bromo-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide
SMILESCOc1ccc(C2c3cccn3-c3ccccc3N2C(=O)CN(C(=O)c2ccc(Br)cc2)C(C)C)cc1
InChIInChI=1S/C30H28BrN3O3/c1-20(2)33(30(36)22-10-14-23(31)15-11-22)19-28(35)34-26-8-5-4-7-25(26)32-18-6-9-27(32)29(34)21-12-16-24(37-3)17-13-21/h4-18,20,29H,19H2,1-3H3
InChIKeyTWUULNLXLYBPAH-UHFFFAOYSA-N
XLogP6.24
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.48
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylacetamide
CID 42752006
N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylcyclopropanecarboxamide
CID 42752008
N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-phenyl-N-propan-2-ylbutanamide
CID 42752015
1-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]urea
CID 42752546
3-bromo-N-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 4693736
N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-yl-2-thiophen-2-ylacetamide
CID 3942215
4-chloro-N-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 3546550
N-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide
CID 42752166
3-bromo-N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide
CID 4214848
N-[2-[(4R)-4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide
CID 98229530
3,5-dichloro-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 42659606
N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide
CID 5008164

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide?
The IUPAC name of 4-bromo-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide (CID 42752023) is 4-bromo-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-bromo-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-bromo-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide is COc1ccc(C2c3cccn3-c3ccccc3N2C(=O)CN(C(=O)c2ccc(Br)cc2)C(C)C)cc1.
What is the InChIKey of 4-bromo-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide?
The InChIKey is TWUULNLXLYBPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28BrN3O3/c1-20(2)33(30(36)22-10-14-23(31)15-11-22)19-28(35)34-26-8-5-4-7-25(26)32-18-6-9-27(32)29(34)21-12-16-24(37-3)17-13-21/h4-18,20,29H,19H2,1-3H3.
What are the key properties of 4-bromo-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide?
4-bromo-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide has a molecular weight of 558.48 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 42752023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).