3-(3-bromophenyl)-1-cyclopropyl-1-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea

C30H27BrN4O3 — CID 4305546

IUPAC3-(3-bromophenyl)-1-cyclopropyl-1-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
SMILESCOc1ccc(C2c3cccn3-c3ccccc3N2C(=O)CN(C(=O)Nc2cccc(Br)c2)C2CC2)cc1
InChIInChI=1S/C30H27BrN4O3/c1-38-24-15-11-20(12-16-24)29-27-10-5-17-33(27)25-8-2-3-9-26(25)35(29)28(36)19-34(23-13-14-23)30(37)32-22-7-4-6-21(31)18-22/h2-12,15-18,23,29H,13-14,19H2,1H3,(H,32,37)
InChIKeyJBXXEKSPRYGFJZ-UHFFFAOYSA-N
MW571.48 g/mol
LogP6.38
Rot. Bonds6

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

3-(3-bromophenyl)-1-cyclopropyl-1-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea (PubChem CID 4305546) has the molecular formula C30H27BrN4O3 and a molecular weight of 571.48 g/mol. Its IUPAC name is 3-(3-bromophenyl)-1-cyclopropyl-1-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea.

Molecular Properties

Compound Name3-(3-bromophenyl)-1-cyclopropyl-1-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
PubChem CID4305546
Molecular FormulaC30H27BrN4O3
Molecular Weight571.48 g/mol
Exact Mass570.13
IUPAC Name3-(3-bromophenyl)-1-cyclopropyl-1-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
SMILESCOc1ccc(C2c3cccn3-c3ccccc3N2C(=O)CN(C(=O)Nc2cccc(Br)c2)C2CC2)cc1
InChIInChI=1S/C30H27BrN4O3/c1-38-24-15-11-20(12-16-24)29-27-10-5-17-33(27)25-8-2-3-9-26(25)35(29)28(36)19-34(23-13-14-23)30(37)32-22-7-4-6-21(31)18-22/h2-12,15-18,23,29H,13-14,19H2,1H3,(H,32,37)
InChIKeyJBXXEKSPRYGFJZ-UHFFFAOYSA-N
XLogP6.38
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.48
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide
CID 4214848
3-(2-bromophenyl)-1-cyclopropyl-1-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
CID 5008165
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-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-phenylacetamide
CID 5031432
1-cyclopropyl-3-(4-methylphenyl)-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
CID 5212892
3-(3-chlorophenyl)-1-cyclopropyl-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
CID 3552542
1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-phenylurea
CID 42752473
1-cyclopropyl-3-(3,4-dimethylphenyl)-1-[2-oxo-2-(4-phenyl-4H-pyrrolo[1,2-a]quinoxalin-5-yl)ethyl]urea
CID 42752572
N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]tetradecanamide
CID 3997649
1-cyclopropyl-3-(4-ethoxyphenyl)-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
CID 3387654
3-(3-chloro-4-methylphenyl)-1-cyclopropyl-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
CID 42752587
1-cyclopropyl-1-[2-oxo-2-(4-phenyl-4H-pyrrolo[1,2-a]quinoxalin-5-yl)ethyl]-3-(4-propan-2-ylphenyl)urea
CID 42752569

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-1-cyclopropyl-1-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea?
The IUPAC name of 3-(3-bromophenyl)-1-cyclopropyl-1-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea (CID 4305546) is 3-(3-bromophenyl)-1-cyclopropyl-1-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea.
What is the SMILES notation for 3-(3-bromophenyl)-1-cyclopropyl-1-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea?
The canonical SMILES for 3-(3-bromophenyl)-1-cyclopropyl-1-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea is COc1ccc(C2c3cccn3-c3ccccc3N2C(=O)CN(C(=O)Nc2cccc(Br)c2)C2CC2)cc1.
What is the InChIKey of 3-(3-bromophenyl)-1-cyclopropyl-1-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea?
The InChIKey is JBXXEKSPRYGFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BrN4O3/c1-38-24-15-11-20(12-16-24)29-27-10-5-17-33(27)25-8-2-3-9-26(25)35(29)28(36)19-34(23-13-14-23)30(37)32-22-7-4-6-21(31)18-22/h2-12,15-18,23,29H,13-14,19H2,1H3,(H,32,37).
What are the key properties of 3-(3-bromophenyl)-1-cyclopropyl-1-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea?
3-(3-bromophenyl)-1-cyclopropyl-1-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea has a molecular weight of 571.48 g/mol, XLogP of 6.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-1-cyclopropyl-1-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea is sourced from PubChem (CID 4305546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).