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

C31H30BrN3O4 — CID 4693736

IUPAC3-bromo-N-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide
SMILESCOc1ccc(OC)c(C2c3cccn3-c3ccccc3N2C(=O)CN(C(=O)c2cccc(Br)c2)C(C)C)c1
InChIInChI=1S/C31H30BrN3O4/c1-20(2)34(31(37)21-9-7-10-22(32)17-21)19-29(36)35-26-12-6-5-11-25(26)33-16-8-13-27(33)30(35)24-18-23(38-3)14-15-28(24)39-4/h5-18,20,30H,19H2,1-4H3
InChIKeyPRECMYBKXOGCQV-UHFFFAOYSA-N
MW588.50 g/mol
LogP6.24
Rot. Bonds7

About 3-bromo-N-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide

3-bromo-N-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide (PubChem CID 4693736) has the molecular formula C31H30BrN3O4 and a molecular weight of 588.50 g/mol. Its IUPAC name is 3-bromo-N-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide
PubChem CID4693736
Molecular FormulaC31H30BrN3O4
Molecular Weight588.50 g/mol
Exact Mass587.14
IUPAC Name3-bromo-N-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide
SMILESCOc1ccc(OC)c(C2c3cccn3-c3ccccc3N2C(=O)CN(C(=O)c2cccc(Br)c2)C(C)C)c1
InChIInChI=1S/C31H30BrN3O4/c1-20(2)34(31(37)21-9-7-10-22(32)17-21)19-29(36)35-26-12-6-5-11-25(26)33-16-8-13-27(33)30(35)24-18-23(38-3)14-15-28(24)39-4/h5-18,20,30H,19H2,1-4H3
InChIKeyPRECMYBKXOGCQV-UHFFFAOYSA-N
XLogP6.24
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.50
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylcyclopropanecarboxamide
CID 42752297
3-benzyl-1-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-ylurea
CID 3547510
1-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-yl-3-[2-(trifluoromethyl)phenyl]urea
CID 4312927
4-bromo-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 42752023
3-bromo-N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide
CID 4214848
N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylacetamide
CID 42752006
N-butyl-N-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-phenylpropanamide
CID 4213412
N-butyl-4-chloro-N-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitrobenzamide
CID 3945291
1-butyl-1-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(2-methoxyphenyl)urea
CID 4262436
1-butyl-3-(2,6-dichlorophenyl)-1-[2-[(4R)-4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
CID 98407425
1-[2-[4-(furan-2-yl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(3-methoxyphenyl)-1-propan-2-ylurea
CID 42752499

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide?
The IUPAC name of 3-bromo-N-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide (CID 4693736) is 3-bromo-N-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-bromo-N-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 3-bromo-N-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide is COc1ccc(OC)c(C2c3cccn3-c3ccccc3N2C(=O)CN(C(=O)c2cccc(Br)c2)C(C)C)c1.
What is the InChIKey of 3-bromo-N-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide?
The InChIKey is PRECMYBKXOGCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30BrN3O4/c1-20(2)34(31(37)21-9-7-10-22(32)17-21)19-29(36)35-26-12-6-5-11-25(26)33-16-8-13-27(33)30(35)24-18-23(38-3)14-15-28(24)39-4/h5-18,20,30H,19H2,1-4H3.
What are the key properties of 3-bromo-N-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide?
3-bromo-N-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide has a molecular weight of 588.50 g/mol, XLogP of 6.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 4693736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).