3-(4-ethoxyphenyl)-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-ylurea

C31H31FN4O3 — CID 4593643

IUPAC3-(4-ethoxyphenyl)-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-ylurea
SMILESCCOc1ccc(NC(=O)N(CC(=O)N2c3ccccc3-n3cccc3C2c2ccc(F)cc2)C(C)C)cc1
InChIInChI=1S/C31H31FN4O3/c1-4-39-25-17-15-24(16-18-25)33-31(38)35(21(2)3)20-29(37)36-27-9-6-5-8-26(27)34-19-7-10-28(34)30(36)22-11-13-23(32)14-12-22/h5-19,21,30H,4,20H2,1-3H3,(H,33,38)
InChIKeyZRHCDGISVTVZEG-UHFFFAOYSA-N
MW526.61 g/mol
LogP6.39
Rot. Bonds7

About 3-(4-ethoxyphenyl)-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-ylurea

3-(4-ethoxyphenyl)-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-ylurea (PubChem CID 4593643) has the molecular formula C31H31FN4O3 and a molecular weight of 526.61 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-ylurea.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-ylurea
PubChem CID4593643
Molecular FormulaC31H31FN4O3
Molecular Weight526.61 g/mol
Exact Mass526.24
IUPAC Name3-(4-ethoxyphenyl)-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-ylurea
SMILESCCOc1ccc(NC(=O)N(CC(=O)N2c3ccccc3-n3cccc3C2c2ccc(F)cc2)C(C)C)cc1
InChIInChI=1S/C31H31FN4O3/c1-4-39-25-17-15-24(16-18-25)33-31(38)35(21(2)3)20-29(37)36-27-9-6-5-8-26(27)34-19-7-10-28(34)30(36)22-11-13-23(32)14-12-22/h5-19,21,30H,4,20H2,1-3H3,(H,33,38)
InChIKeyZRHCDGISVTVZEG-UHFFFAOYSA-N
XLogP6.39
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.61
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclopropyl-3-(4-ethoxyphenyl)-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
CID 3387654
1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(4-methylsulfanylphenyl)-1-propan-2-ylurea
CID 4297636
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-(2-ethoxyphenyl)-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-ylurea
CID 42752576
1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-phenyl-1-propan-2-ylurea
CID 3969778
3-(2-fluorophenyl)-1-[2-oxo-2-(4-phenyl-4H-pyrrolo[1,2-a]quinoxalin-5-yl)ethyl]-1-propan-2-ylurea
CID 3948698
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-[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-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-phenoxyacetamide
CID 4988812
1-butyl-3-(4-ethoxyphenyl)-1-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
CID 5121741
N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-phenoxy-N-propan-2-ylacetamide
CID 3976578
3-(3-chlorophenyl)-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-ylurea
CID 5136542

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-ylurea?
The IUPAC name of 3-(4-ethoxyphenyl)-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-ylurea (CID 4593643) is 3-(4-ethoxyphenyl)-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-ylurea.
What is the SMILES notation for 3-(4-ethoxyphenyl)-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-ylurea?
The canonical SMILES for 3-(4-ethoxyphenyl)-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-ylurea is CCOc1ccc(NC(=O)N(CC(=O)N2c3ccccc3-n3cccc3C2c2ccc(F)cc2)C(C)C)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-ylurea?
The InChIKey is ZRHCDGISVTVZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4O3/c1-4-39-25-17-15-24(16-18-25)33-31(38)35(21(2)3)20-29(37)36-27-9-6-5-8-26(27)34-19-7-10-28(34)30(36)22-11-13-23(32)14-12-22/h5-19,21,30H,4,20H2,1-3H3,(H,33,38).
What are the key properties of 3-(4-ethoxyphenyl)-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-ylurea?
3-(4-ethoxyphenyl)-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-ylurea has a molecular weight of 526.61 g/mol, XLogP of 6.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-ylurea is sourced from PubChem (CID 4593643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).