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

C32H31F3N4O4 — CID 4312927

About 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

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 (PubChem CID 4312927) has the molecular formula C32H31F3N4O4 and a molecular weight of 592.62 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 4312927
• Molecular Formula: C32H31F3N4O4
• Molecular Weight: 592.62 g/mol
• Exact Mass: 592.23
• IUPAC Name: 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
• SMILES: COc1ccc(OC)c(C2c3cccn3-c3ccccc3N2C(=O)CN(C(=O)Nc2ccccc2C(F)(F)F)C(C)C)c1
• InChI: InChI=1S/C32H31F3N4O4/c1-20(2)38(31(41)36-24-11-6-5-10-23(24)32(33,34)35)19-29(40)39-26-13-8-7-12-25(26)37-17-9-14-27(37)30(39)22-18-21(42-3)15-16-28(22)43-4/h5-18,20,30H,19H2,1-4H3,(H,36,41)
• InChIKey: AFKAGXANHVOKEC-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 76.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.62
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ccc(OC)c(C2c3cccn3-c3ccccc3N2C(=O)CN(C(=O)Nc2ccccc2C(F)(F)F)C(C)C)c1.

What is the InChIKey of 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?

The InChIKey is AFKAGXANHVOKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N4O4/c1-20(2)38(31(41)36-24-11-6-5-10-23(24)32(33,34)35)19-29(40)39-26-13-8-7-12-25(26)37-17-9-14-27(37)30(39)22-18-21(42-3)15-16-28(22)43-4/h5-18,20,30H,19H2,1-4H3,(H,36,41).

What are the key properties of 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?

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 has a molecular weight of 592.62 g/mol, XLogP of 6.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 4312927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).