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

C27H28ClN3O3 — CID 5141750

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

N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 5141750) has the molecular formula C27H28ClN3O3 and a molecular weight of 477.99 g/mol. Its IUPAC name is N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-3-(4-nitrophenyl)prop-2-enamide
• PubChem CID: 5141750
• Molecular Formula: C27H28ClN3O3
• Molecular Weight: 477.99 g/mol
• Exact Mass: 477.18
• IUPAC Name: N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-3-(4-nitrophenyl)prop-2-enamide
• SMILES: O=C(C=Cc1ccc([N+](=O)[O-])cc1)N(Cc1cccn1Cc1cccc(Cl)c1)C1CCCCC1
• InChI: InChI=1S/C27H28ClN3O3/c28-23-7-4-6-22(18-23)19-29-17-5-10-26(29)20-30(24-8-2-1-3-9-24)27(32)16-13-21-11-14-25(15-12-21)31(33)34/h4-7,10-18,24H,1-3,8-9,19-20H2
• InChIKey: YSUMBJDMLKGHJB-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 68.38 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.99
LogP ≤ 5	6.47
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 N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-3-(4-nitrophenyl)prop-2-enamide?

The IUPAC name of N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-3-(4-nitrophenyl)prop-2-enamide (CID 5141750) is N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-3-(4-nitrophenyl)prop-2-enamide.

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

The canonical SMILES for N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-3-(4-nitrophenyl)prop-2-enamide is O=C(C=Cc1ccc([N+](=O)[O-])cc1)N(Cc1cccn1Cc1cccc(Cl)c1)C1CCCCC1.

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

The InChIKey is YSUMBJDMLKGHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O3/c28-23-7-4-6-22(18-23)19-29-17-5-10-26(29)20-30(24-8-2-1-3-9-24)27(32)16-13-21-11-14-25(15-12-21)31(33)34/h4-7,10-18,24H,1-3,8-9,19-20H2.

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

N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 477.99 g/mol, XLogP of 6.47, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 5141750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).