(E)-N-benzyl-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide

C28H24BrN3O3 — CID 6071450

About (E)-N-benzyl-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide

(E)-N-benzyl-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 6071450) has the molecular formula C28H24BrN3O3 and a molecular weight of 530.42 g/mol. Its IUPAC name is (E)-N-benzyl-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-benzyl-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide
• PubChem CID: 6071450
• Molecular Formula: C28H24BrN3O3
• Molecular Weight: 530.42 g/mol
• Exact Mass: 529.10
• IUPAC Name: (E)-N-benzyl-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide
• SMILES: O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N(Cc1ccccc1)Cc1cccn1Cc1ccc(Br)cc1
• InChI: InChI=1S/C28H24BrN3O3/c29-25-13-8-24(9-14-25)19-30-18-4-7-27(30)21-31(20-23-5-2-1-3-6-23)28(33)17-12-22-10-15-26(16-11-22)32(34)35/h1-18H,19-21H2/b17-12+
• InChIKey: KWHFIMYFQHESSO-SFQUDFHCSA-N
• XLogP: 6.45
• TPSA: 68.38 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.42
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 (E)-N-benzyl-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide?

The IUPAC name of (E)-N-benzyl-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide (CID 6071450) is (E)-N-benzyl-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-benzyl-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide?

The canonical SMILES for (E)-N-benzyl-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N(Cc1ccccc1)Cc1cccn1Cc1ccc(Br)cc1.

What is the InChIKey of (E)-N-benzyl-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide?

The InChIKey is KWHFIMYFQHESSO-SFQUDFHCSA-N. The full InChI is InChI=1S/C28H24BrN3O3/c29-25-13-8-24(9-14-25)19-30-18-4-7-27(30)21-31(20-23-5-2-1-3-6-23)28(33)17-12-22-10-15-26(16-11-22)32(34)35/h1-18H,19-21H2/b17-12+.

What are the key properties of (E)-N-benzyl-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide?

(E)-N-benzyl-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 530.42 g/mol, XLogP of 6.45, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-benzyl-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 6071450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).