1-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]urea

C31H29F3N4O3 — CID 42752546

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

1-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 42752546) has the molecular formula C31H29F3N4O3 and a molecular weight of 562.59 g/mol. Its IUPAC name is 1-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]urea
• PubChem CID: 42752546
• Molecular Formula: C31H29F3N4O3
• Molecular Weight: 562.59 g/mol
• Exact Mass: 562.22
• IUPAC Name: 1-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]urea
• SMILES: COc1ccc(C2c3cccn3-c3ccccc3N2C(=O)CN(C(=O)Nc2ccc(C(F)(F)F)cc2)C(C)C)cc1
• InChI: InChI=1S/C31H29F3N4O3/c1-20(2)37(30(40)35-23-14-12-22(13-15-23)31(32,33)34)19-28(39)38-26-8-5-4-7-25(26)36-18-6-9-27(36)29(38)21-10-16-24(41-3)17-11-21/h4-18,20,29H,19H2,1-3H3,(H,35,40)
• InChIKey: AWAGJITVJYHMGV-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 66.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.59
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]urea?

The IUPAC name of 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) is 1-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]urea is COc1ccc(C2c3cccn3-c3ccccc3N2C(=O)CN(C(=O)Nc2ccc(C(F)(F)F)cc2)C(C)C)cc1.

What is the InChIKey of 1-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]urea?

The InChIKey is AWAGJITVJYHMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N4O3/c1-20(2)37(30(40)35-23-14-12-22(13-15-23)31(32,33)34)19-28(39)38-26-8-5-4-7-25(26)36-18-6-9-27(36)29(38)21-10-16-24(41-3)17-11-21/h4-18,20,29H,19H2,1-3H3,(H,35,40).

What are the key properties of 1-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]urea?

1-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 562.59 g/mol, XLogP of 6.88, 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-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 42752546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).