3-bromo-N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide

C30H26BrN3O3 — CID 4214848

IUPAC3-bromo-N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide
SMILESCOc1ccc(C2c3cccn3-c3ccccc3N2C(=O)CN(C(=O)c2cccc(Br)c2)C2CC2)cc1
InChIInChI=1S/C30H26BrN3O3/c1-37-24-15-11-20(12-16-24)29-27-10-5-17-32(27)25-8-2-3-9-26(25)34(29)28(35)19-33(23-13-14-23)30(36)21-6-4-7-22(31)18-21/h2-12,15-18,23,29H,13-14,19H2,1H3
InChIKeyMVHMTVYHOJYONH-UHFFFAOYSA-N
MW556.46 g/mol
LogP5.99
Rot. Bonds6

About 3-bromo-N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide

3-bromo-N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide (PubChem CID 4214848) has the molecular formula C30H26BrN3O3 and a molecular weight of 556.46 g/mol. Its IUPAC name is 3-bromo-N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide
PubChem CID4214848
Molecular FormulaC30H26BrN3O3
Molecular Weight556.46 g/mol
Exact Mass555.12
IUPAC Name3-bromo-N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide
SMILESCOc1ccc(C2c3cccn3-c3ccccc3N2C(=O)CN(C(=O)c2cccc(Br)c2)C2CC2)cc1
InChIInChI=1S/C30H26BrN3O3/c1-37-24-15-11-20(12-16-24)29-27-10-5-17-32(27)25-8-2-3-9-26(25)34(29)28(35)19-33(23-13-14-23)30(36)21-6-4-7-22(31)18-21/h2-12,15-18,23,29H,13-14,19H2,1H3
InChIKeyMVHMTVYHOJYONH-UHFFFAOYSA-N
XLogP5.99
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.46
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-bromophenyl)-1-cyclopropyl-1-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
CID 4305546
N-cyclopropyl-4-methoxy-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide
CID 3907276
N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide
CID 5008164
3-(2-bromophenyl)-1-cyclopropyl-1-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
CID 5008165
N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-phenylacetamide
CID 5031432
N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]tetradecanamide
CID 3997649
4-butoxy-N-cyclopropyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide
CID 42659625
4-bromo-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 42752023
1-cyclopropyl-3-(2-ethoxyphenyl)-1-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
CID 4214849
N-cyclopropyl-4-ethyl-N-[2-oxo-2-[(4S)-4-phenyl-4H-pyrrolo[1,2-a]quinoxalin-5-yl]ethyl]benzamide
CID 93097730
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-cyclopropyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitrobenzamide
CID 3275474

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide?
The IUPAC name of 3-bromo-N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide (CID 4214848) is 3-bromo-N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide.
What is the SMILES notation for 3-bromo-N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide?
The canonical SMILES for 3-bromo-N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide is COc1ccc(C2c3cccn3-c3ccccc3N2C(=O)CN(C(=O)c2cccc(Br)c2)C2CC2)cc1.
What is the InChIKey of 3-bromo-N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide?
The InChIKey is MVHMTVYHOJYONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26BrN3O3/c1-37-24-15-11-20(12-16-24)29-27-10-5-17-32(27)25-8-2-3-9-26(25)34(29)28(35)19-33(23-13-14-23)30(36)21-6-4-7-22(31)18-21/h2-12,15-18,23,29H,13-14,19H2,1H3.
What are the key properties of 3-bromo-N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide?
3-bromo-N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide has a molecular weight of 556.46 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 4214848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).