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

C29H23Cl3N4O2 — CID 42752638

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

1-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-(2,4-dichlorophenyl)urea (PubChem CID 42752638) has the molecular formula C29H23Cl3N4O2 and a molecular weight of 565.89 g/mol. Its IUPAC name is 1-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-(2,4-dichlorophenyl)urea.

Molecular Properties

• Compound Name: 1-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-(2,4-dichlorophenyl)urea
• PubChem CID: 42752638
• Molecular Formula: C29H23Cl3N4O2
• Molecular Weight: 565.89 g/mol
• Exact Mass: 564.09
• IUPAC Name: 1-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-(2,4-dichlorophenyl)urea
• SMILES: O=C(Nc1ccc(Cl)cc1Cl)N(CC(=O)N1c2ccccc2-n2cccc2C1c1cccc(Cl)c1)C1CC1
• InChI: InChI=1S/C29H23Cl3N4O2/c30-19-6-3-5-18(15-19)28-26-9-4-14-34(26)24-7-1-2-8-25(24)36(28)27(37)17-35(21-11-12-21)29(38)33-23-13-10-20(31)16-22(23)32/h1-10,13-16,21,28H,11-12,17H2,(H,33,38)
• InChIKey: YEHAVRXFEHWPEI-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 57.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.89
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-(2,4-dichlorophenyl)urea?

The IUPAC name of 1-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-(2,4-dichlorophenyl)urea (CID 42752638) is 1-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-(2,4-dichlorophenyl)urea.

What is the SMILES notation for 1-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-(2,4-dichlorophenyl)urea?

The canonical SMILES for 1-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-(2,4-dichlorophenyl)urea is O=C(Nc1ccc(Cl)cc1Cl)N(CC(=O)N1c2ccccc2-n2cccc2C1c1cccc(Cl)c1)C1CC1.

What is the InChIKey of 1-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-(2,4-dichlorophenyl)urea?

The InChIKey is YEHAVRXFEHWPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl3N4O2/c30-19-6-3-5-18(15-19)28-26-9-4-14-34(26)24-7-1-2-8-25(24)36(28)27(37)17-35(21-11-12-21)29(38)33-23-13-10-20(31)16-22(23)32/h1-10,13-16,21,28H,11-12,17H2,(H,33,38).

What are the key properties of 1-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-(2,4-dichlorophenyl)urea?

1-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-(2,4-dichlorophenyl)urea has a molecular weight of 565.89 g/mol, XLogP of 7.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-(2,4-dichlorophenyl)urea is sourced from PubChem (CID 42752638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).