5-(5,6-dichloro-1H-indol-2-yl)-N-[3-(diethylamino)propyl]-2-methylpenta-2,4-dienamide

C21H27Cl2N3O — CID 54438017

About 5-(5,6-dichloro-1H-indol-2-yl)-N-[3-(diethylamino)propyl]-2-methylpenta-2,4-dienamide

5-(5,6-dichloro-1H-indol-2-yl)-N-[3-(diethylamino)propyl]-2-methylpenta-2,4-dienamide (PubChem CID 54438017) has the molecular formula C21H27Cl2N3O and a molecular weight of 408.37 g/mol. Its IUPAC name is 5-(5,6-dichloro-1H-indol-2-yl)-N-[3-(diethylamino)propyl]-2-methylpenta-2,4-dienamide.

Molecular Properties

• Compound Name: 5-(5,6-dichloro-1H-indol-2-yl)-N-[3-(diethylamino)propyl]-2-methylpenta-2,4-dienamide
• PubChem CID: 54438017
• Molecular Formula: C21H27Cl2N3O
• Molecular Weight: 408.37 g/mol
• Exact Mass: 407.15
• IUPAC Name: 5-(5,6-dichloro-1H-indol-2-yl)-N-[3-(diethylamino)propyl]-2-methylpenta-2,4-dienamide
• SMILES: CCN(CC)CCCNC(=O)C(C)=CC=Cc1cc2cc(Cl)c(Cl)cc2[nH]1
• InChI: InChI=1S/C21H27Cl2N3O/c1-4-26(5-2)11-7-10-24-21(27)15(3)8-6-9-17-12-16-13-18(22)19(23)14-20(16)25-17/h6,8-9,12-14,25H,4-5,7,10-11H2,1-3H3,(H,24,27)
• InChIKey: WMCDFFXNGRAVDE-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 48.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.37
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(5,6-dichloro-1H-indol-2-yl)-N-[3-(diethylamino)propyl]-2-methylpenta-2,4-dienamide?

The IUPAC name of 5-(5,6-dichloro-1H-indol-2-yl)-N-[3-(diethylamino)propyl]-2-methylpenta-2,4-dienamide (CID 54438017) is 5-(5,6-dichloro-1H-indol-2-yl)-N-[3-(diethylamino)propyl]-2-methylpenta-2,4-dienamide.

What is the SMILES notation for 5-(5,6-dichloro-1H-indol-2-yl)-N-[3-(diethylamino)propyl]-2-methylpenta-2,4-dienamide?

The canonical SMILES for 5-(5,6-dichloro-1H-indol-2-yl)-N-[3-(diethylamino)propyl]-2-methylpenta-2,4-dienamide is CCN(CC)CCCNC(=O)C(C)=CC=Cc1cc2cc(Cl)c(Cl)cc2[nH]1.

What is the InChIKey of 5-(5,6-dichloro-1H-indol-2-yl)-N-[3-(diethylamino)propyl]-2-methylpenta-2,4-dienamide?

The InChIKey is WMCDFFXNGRAVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl2N3O/c1-4-26(5-2)11-7-10-24-21(27)15(3)8-6-9-17-12-16-13-18(22)19(23)14-20(16)25-17/h6,8-9,12-14,25H,4-5,7,10-11H2,1-3H3,(H,24,27).

What are the key properties of 5-(5,6-dichloro-1H-indol-2-yl)-N-[3-(diethylamino)propyl]-2-methylpenta-2,4-dienamide?

5-(5,6-dichloro-1H-indol-2-yl)-N-[3-(diethylamino)propyl]-2-methylpenta-2,4-dienamide has a molecular weight of 408.37 g/mol, XLogP of 5.28, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5,6-dichloro-1H-indol-2-yl)-N-[3-(diethylamino)propyl]-2-methylpenta-2,4-dienamide is sourced from PubChem (CID 54438017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).