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

C27H28BrN3O3 — CID 6106682

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

(E)-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 6106682) has the molecular formula C27H28BrN3O3 and a molecular weight of 522.44 g/mol. Its IUPAC name is (E)-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-3-(4-nitrophenyl)prop-2-enamide
• PubChem CID: 6106682
• Molecular Formula: C27H28BrN3O3
• Molecular Weight: 522.44 g/mol
• Exact Mass: 521.13
• IUPAC Name: (E)-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-3-(4-nitrophenyl)prop-2-enamide
• SMILES: O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N(Cc1cccn1Cc1ccc(Br)cc1)C1CCCCC1
• InChI: InChI=1S/C27H28BrN3O3/c28-23-13-8-22(9-14-23)19-29-18-4-7-26(29)20-30(24-5-2-1-3-6-24)27(32)17-12-21-10-15-25(16-11-21)31(33)34/h4,7-18,24H,1-3,5-6,19-20H2/b17-12+
• InChIKey: YRDMPBGLPRTIHG-SFQUDFHCSA-N
• XLogP: 6.58
• TPSA: 68.38 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.44
LogP ≤ 5	6.58
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-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-3-(4-nitrophenyl)prop-2-enamide?

The IUPAC name of (E)-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-3-(4-nitrophenyl)prop-2-enamide (CID 6106682) is (E)-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-3-(4-nitrophenyl)prop-2-enamide.

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

The canonical SMILES for (E)-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-3-(4-nitrophenyl)prop-2-enamide is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N(Cc1cccn1Cc1ccc(Br)cc1)C1CCCCC1.

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

The InChIKey is YRDMPBGLPRTIHG-SFQUDFHCSA-N. The full InChI is InChI=1S/C27H28BrN3O3/c28-23-13-8-22(9-14-23)19-29-18-4-7-26(29)20-30(24-5-2-1-3-6-24)27(32)17-12-21-10-15-25(16-11-21)31(33)34/h4,7-18,24H,1-3,5-6,19-20H2/b17-12+.

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

(E)-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 522.44 g/mol, XLogP of 6.58, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 6106682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).