N-[3-(4-methylphenyl)sulfonyl-1-pentylpyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide

C31H30N4O3S — CID 3610024

About N-[3-(4-methylphenyl)sulfonyl-1-pentylpyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide

N-[3-(4-methylphenyl)sulfonyl-1-pentylpyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide (PubChem CID 3610024) has the molecular formula C31H30N4O3S and a molecular weight of 538.67 g/mol. Its IUPAC name is N-[3-(4-methylphenyl)sulfonyl-1-pentylpyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: N-[3-(4-methylphenyl)sulfonyl-1-pentylpyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide
• PubChem CID: 3610024
• Molecular Formula: C31H30N4O3S
• Molecular Weight: 538.67 g/mol
• Exact Mass: 538.20
• IUPAC Name: N-[3-(4-methylphenyl)sulfonyl-1-pentylpyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide
• SMILES: CCCCCn1c(NC(=O)C=Cc2ccccc2)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21
• InChI: InChI=1S/C31H30N4O3S/c1-3-4-10-21-35-30-28(32-25-13-8-9-14-26(25)33-30)29(39(37,38)24-18-15-22(2)16-19-24)31(35)34-27(36)20-17-23-11-6-5-7-12-23/h5-9,11-20H,3-4,10,21H2,1-2H3,(H,34,36)
• InChIKey: URHPREPVBJIPQW-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 93.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.67
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylphenyl)sulfonyl-1-pentylpyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide?

The IUPAC name of N-[3-(4-methylphenyl)sulfonyl-1-pentylpyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide (CID 3610024) is N-[3-(4-methylphenyl)sulfonyl-1-pentylpyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide.

What is the SMILES notation for N-[3-(4-methylphenyl)sulfonyl-1-pentylpyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide?

The canonical SMILES for N-[3-(4-methylphenyl)sulfonyl-1-pentylpyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide is CCCCCn1c(NC(=O)C=Cc2ccccc2)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21.

What is the InChIKey of N-[3-(4-methylphenyl)sulfonyl-1-pentylpyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide?

The InChIKey is URHPREPVBJIPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O3S/c1-3-4-10-21-35-30-28(32-25-13-8-9-14-26(25)33-30)29(39(37,38)24-18-15-22(2)16-19-24)31(35)34-27(36)20-17-23-11-6-5-7-12-23/h5-9,11-20H,3-4,10,21H2,1-2H3,(H,34,36).

What are the key properties of N-[3-(4-methylphenyl)sulfonyl-1-pentylpyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide?

N-[3-(4-methylphenyl)sulfonyl-1-pentylpyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide has a molecular weight of 538.67 g/mol, XLogP of 6.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-methylphenyl)sulfonyl-1-pentylpyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 3610024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).