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

C29H24ClN5O4 — CID 98359578

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

1-[2-[(4R)-4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-(4-nitrophenyl)urea (PubChem CID 98359578) has the molecular formula C29H24ClN5O4 and a molecular weight of 542.00 g/mol. Its IUPAC name is 1-[2-[(4R)-4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-(4-nitrophenyl)urea.

Molecular Properties

• Compound Name: 1-[2-[(4R)-4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-(4-nitrophenyl)urea
• PubChem CID: 98359578
• Molecular Formula: C29H24ClN5O4
• Molecular Weight: 542.00 g/mol
• Exact Mass: 541.15
• IUPAC Name: 1-[2-[(4R)-4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-(4-nitrophenyl)urea
• SMILES: O=C(Nc1ccc([N+](=O)[O-])cc1)N(CC(=O)N1c2ccccc2-n2cccc2[C@H]1c1ccc(Cl)cc1)C1CC1
• InChI: InChI=1S/C29H24ClN5O4/c30-20-9-7-19(8-10-20)28-26-6-3-17-32(26)24-4-1-2-5-25(24)34(28)27(36)18-33(22-15-16-22)29(37)31-21-11-13-23(14-12-21)35(38)39/h1-14,17,22,28H,15-16,18H2,(H,31,37)/t28-/m1/s1
• InChIKey: KNCQIPJPALDSAH-MUUNZHRXSA-N
• XLogP: 6.17
• TPSA: 100.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.00
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[2-[(4R)-4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-(4-nitrophenyl)urea (CID 98359578) is 1-[2-[(4R)-4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-(4-nitrophenyl)urea.

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

The canonical SMILES for 1-[2-[(4R)-4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-(4-nitrophenyl)urea is O=C(Nc1ccc([N+](=O)[O-])cc1)N(CC(=O)N1c2ccccc2-n2cccc2[C@H]1c1ccc(Cl)cc1)C1CC1.

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

The InChIKey is KNCQIPJPALDSAH-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H24ClN5O4/c30-20-9-7-19(8-10-20)28-26-6-3-17-32(26)24-4-1-2-5-25(24)34(28)27(36)18-33(22-15-16-22)29(37)31-21-11-13-23(14-12-21)35(38)39/h1-14,17,22,28H,15-16,18H2,(H,31,37)/t28-/m1/s1.

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

1-[2-[(4R)-4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-(4-nitrophenyl)urea has a molecular weight of 542.00 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(4R)-4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-(4-nitrophenyl)urea is sourced from PubChem (CID 98359578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).