N-[(Z)-3-[2-(2,4-dichlorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide

C27H23Cl2N3O3 — CID 87047723

About N-[(Z)-3-[2-(2,4-dichlorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[2-(2,4-dichlorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 87047723) has the molecular formula C27H23Cl2N3O3 and a molecular weight of 508.41 g/mol. Its IUPAC name is N-[(Z)-3-[2-(2,4-dichlorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[2-(2,4-dichlorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 87047723
• Molecular Formula: C27H23Cl2N3O3
• Molecular Weight: 508.41 g/mol
• Exact Mass: 507.11
• IUPAC Name: N-[(Z)-3-[2-(2,4-dichlorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc2[nH]cc(/C=C(\NC(=O)c3ccccc3)C(=O)NCCc3ccc(Cl)cc3Cl)c2c1
• InChI: InChI=1S/C27H23Cl2N3O3/c1-35-21-9-10-24-22(15-21)19(16-31-24)13-25(32-26(33)18-5-3-2-4-6-18)27(34)30-12-11-17-7-8-20(28)14-23(17)29/h2-10,13-16,31H,11-12H2,1H3,(H,30,34)(H,32,33)/b25-13-
• InChIKey: DGPAYGQYMOFGJB-MXAYSNPKSA-N
• XLogP: 5.61
• TPSA: 83.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.41
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[2-(2,4-dichlorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[2-(2,4-dichlorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide (CID 87047723) is N-[(Z)-3-[2-(2,4-dichlorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[2-(2,4-dichlorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[2-(2,4-dichlorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc2[nH]cc(/C=C(\NC(=O)c3ccccc3)C(=O)NCCc3ccc(Cl)cc3Cl)c2c1.

What is the InChIKey of N-[(Z)-3-[2-(2,4-dichlorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is DGPAYGQYMOFGJB-MXAYSNPKSA-N. The full InChI is InChI=1S/C27H23Cl2N3O3/c1-35-21-9-10-24-22(15-21)19(16-31-24)13-25(32-26(33)18-5-3-2-4-6-18)27(34)30-12-11-17-7-8-20(28)14-23(17)29/h2-10,13-16,31H,11-12H2,1H3,(H,30,34)(H,32,33)/b25-13-.

What are the key properties of N-[(Z)-3-[2-(2,4-dichlorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[2-(2,4-dichlorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 508.41 g/mol, XLogP of 5.61, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[2-(2,4-dichlorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 87047723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).