N-butyl-2,2-dichloro-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]acetamide

C26H27Cl2N3O2 — CID 42660320

About N-butyl-2,2-dichloro-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]acetamide

N-butyl-2,2-dichloro-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]acetamide (PubChem CID 42660320) has the molecular formula C26H27Cl2N3O2 and a molecular weight of 484.43 g/mol. Its IUPAC name is N-butyl-2,2-dichloro-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]acetamide.

Molecular Properties

• Compound Name: N-butyl-2,2-dichloro-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]acetamide
• PubChem CID: 42660320
• Molecular Formula: C26H27Cl2N3O2
• Molecular Weight: 484.43 g/mol
• Exact Mass: 483.15
• IUPAC Name: N-butyl-2,2-dichloro-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]acetamide
• SMILES: CCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1cccc(C)c1)C(=O)C(Cl)Cl
• InChI: InChI=1S/C26H27Cl2N3O2/c1-3-4-14-29(26(33)25(27)28)17-23(32)31-21-12-6-5-11-20(21)30-15-8-13-22(30)24(31)19-10-7-9-18(2)16-19/h5-13,15-16,24-25H,3-4,14,17H2,1-2H3
• InChIKey: UJJMXMDNZFEOGI-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 45.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.43
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-butyl-2,2-dichloro-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]acetamide?

The IUPAC name of N-butyl-2,2-dichloro-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]acetamide (CID 42660320) is N-butyl-2,2-dichloro-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]acetamide.

What is the SMILES notation for N-butyl-2,2-dichloro-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]acetamide?

The canonical SMILES for N-butyl-2,2-dichloro-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]acetamide is CCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1cccc(C)c1)C(=O)C(Cl)Cl.

What is the InChIKey of N-butyl-2,2-dichloro-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]acetamide?

The InChIKey is UJJMXMDNZFEOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N3O2/c1-3-4-14-29(26(33)25(27)28)17-23(32)31-21-12-6-5-11-20(21)30-15-8-13-22(30)24(31)19-10-7-9-18(2)16-19/h5-13,15-16,24-25H,3-4,14,17H2,1-2H3.

What are the key properties of N-butyl-2,2-dichloro-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]acetamide?

N-butyl-2,2-dichloro-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]acetamide has a molecular weight of 484.43 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-2,2-dichloro-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]acetamide is sourced from PubChem (CID 42660320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).