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

C30H29FN4O2S — CID 4297636

IUPAC1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(4-methylsulfanylphenyl)-1-propan-2-ylurea
SMILESCSc1ccc(NC(=O)N(CC(=O)N2c3ccccc3-n3cccc3C2c2ccc(F)cc2)C(C)C)cc1
InChIInChI=1S/C30H29FN4O2S/c1-20(2)34(30(37)32-23-14-16-24(38-3)17-15-23)19-28(36)35-26-8-5-4-7-25(26)33-18-6-9-27(33)29(35)21-10-12-22(31)13-11-21/h4-18,20,29H,19H2,1-3H3,(H,32,37)
InChIKeyYAFQNPHTHRHAPQ-UHFFFAOYSA-N
MW528.65 g/mol
LogP6.72
Rot. Bonds6

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

1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(4-methylsulfanylphenyl)-1-propan-2-ylurea (PubChem CID 4297636) has the molecular formula C30H29FN4O2S and a molecular weight of 528.65 g/mol. Its IUPAC name is 1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(4-methylsulfanylphenyl)-1-propan-2-ylurea.

Molecular Properties

Compound Name1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(4-methylsulfanylphenyl)-1-propan-2-ylurea
PubChem CID4297636
Molecular FormulaC30H29FN4O2S
Molecular Weight528.65 g/mol
Exact Mass528.20
IUPAC Name1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(4-methylsulfanylphenyl)-1-propan-2-ylurea
SMILESCSc1ccc(NC(=O)N(CC(=O)N2c3ccccc3-n3cccc3C2c2ccc(F)cc2)C(C)C)cc1
InChIInChI=1S/C30H29FN4O2S/c1-20(2)34(30(37)32-23-14-16-24(38-3)17-15-23)19-28(36)35-26-8-5-4-7-25(26)33-18-6-9-27(33)29(35)21-10-12-22(31)13-11-21/h4-18,20,29H,19H2,1-3H3,(H,32,37)
InChIKeyYAFQNPHTHRHAPQ-UHFFFAOYSA-N
XLogP6.72
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.65
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-ethoxyphenyl)-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-ylurea
CID 4593643
1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-phenyl-1-propan-2-ylurea
CID 3969778
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-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
3-(3-chlorophenyl)-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-ylurea
CID 5136542
1-cyclopropyl-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 4984452
1-[2-oxo-2-(4-phenyl-4H-pyrrolo[1,2-a]quinoxalin-5-yl)ethyl]-1-propan-2-yl-3-[2-(trifluoromethyl)phenyl]urea
CID 46118485
3-(2-bromophenyl)-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-ylurea
CID 5239432
1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-naphthalen-1-yl-1-propan-2-ylurea
CID 3645377
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-cyclopropyl-3-(4-ethoxyphenyl)-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
CID 3387654

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(4-methylsulfanylphenyl)-1-propan-2-ylurea?
The IUPAC name of 1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(4-methylsulfanylphenyl)-1-propan-2-ylurea (CID 4297636) is 1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(4-methylsulfanylphenyl)-1-propan-2-ylurea.
What is the SMILES notation for 1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(4-methylsulfanylphenyl)-1-propan-2-ylurea?
The canonical SMILES for 1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(4-methylsulfanylphenyl)-1-propan-2-ylurea is CSc1ccc(NC(=O)N(CC(=O)N2c3ccccc3-n3cccc3C2c2ccc(F)cc2)C(C)C)cc1.
What is the InChIKey of 1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(4-methylsulfanylphenyl)-1-propan-2-ylurea?
The InChIKey is YAFQNPHTHRHAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN4O2S/c1-20(2)34(30(37)32-23-14-16-24(38-3)17-15-23)19-28(36)35-26-8-5-4-7-25(26)33-18-6-9-27(33)29(35)21-10-12-22(31)13-11-21/h4-18,20,29H,19H2,1-3H3,(H,32,37).
What are the key properties of 1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(4-methylsulfanylphenyl)-1-propan-2-ylurea?
1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(4-methylsulfanylphenyl)-1-propan-2-ylurea has a molecular weight of 528.65 g/mol, XLogP of 6.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(4-methylsulfanylphenyl)-1-propan-2-ylurea is sourced from PubChem (CID 4297636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).