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

C32H32N4O3 — CID 3902396

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

1-cyclopropyl-3-(2-ethoxyphenyl)-1-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea (PubChem CID 3902396) has the molecular formula C32H32N4O3 and a molecular weight of 520.63 g/mol. Its IUPAC name is 1-cyclopropyl-3-(2-ethoxyphenyl)-1-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea.

Molecular Properties

• Compound Name: 1-cyclopropyl-3-(2-ethoxyphenyl)-1-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
• PubChem CID: 3902396
• Molecular Formula: C32H32N4O3
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.25
• IUPAC Name: 1-cyclopropyl-3-(2-ethoxyphenyl)-1-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
• SMILES: CCOc1ccccc1NC(=O)N(CC(=O)N1c2ccccc2-n2cccc2C1c1cccc(C)c1)C1CC1
• InChI: InChI=1S/C32H32N4O3/c1-3-39-29-16-7-4-12-25(29)33-32(38)35(24-17-18-24)21-30(37)36-27-14-6-5-13-26(27)34-19-9-15-28(34)31(36)23-11-8-10-22(2)20-23/h4-16,19-20,24,31H,3,17-18,21H2,1-2H3,(H,33,38)
• InChIKey: STRGQRVCEGBJFL-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 66.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-cyclopropyl-3-(2-ethoxyphenyl)-1-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea (CID 3902396) is 1-cyclopropyl-3-(2-ethoxyphenyl)-1-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea.

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

The canonical SMILES for 1-cyclopropyl-3-(2-ethoxyphenyl)-1-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea is CCOc1ccccc1NC(=O)N(CC(=O)N1c2ccccc2-n2cccc2C1c1cccc(C)c1)C1CC1.

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

The InChIKey is STRGQRVCEGBJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O3/c1-3-39-29-16-7-4-12-25(29)33-32(38)35(24-17-18-24)21-30(37)36-27-14-6-5-13-26(27)34-19-9-15-28(34)31(36)23-11-8-10-22(2)20-23/h4-16,19-20,24,31H,3,17-18,21H2,1-2H3,(H,33,38).

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

1-cyclopropyl-3-(2-ethoxyphenyl)-1-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea has a molecular weight of 520.63 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-3-(2-ethoxyphenyl)-1-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea is sourced from PubChem (CID 3902396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).