5-(3,5-dichloro-4-hydroxyphenyl)-N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]penta-2,4-dienamide

C26H27Cl2N3O2 — CID 54305331

About 5-(3,5-dichloro-4-hydroxyphenyl)-N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]penta-2,4-dienamide

5-(3,5-dichloro-4-hydroxyphenyl)-N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]penta-2,4-dienamide (PubChem CID 54305331) has the molecular formula C26H27Cl2N3O2 and a molecular weight of 484.43 g/mol. Its IUPAC name is 5-(3,5-dichloro-4-hydroxyphenyl)-N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]penta-2,4-dienamide.

Molecular Properties

• Compound Name: 5-(3,5-dichloro-4-hydroxyphenyl)-N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]penta-2,4-dienamide
• PubChem CID: 54305331
• Molecular Formula: C26H27Cl2N3O2
• Molecular Weight: 484.43 g/mol
• Exact Mass: 483.15
• IUPAC Name: 5-(3,5-dichloro-4-hydroxyphenyl)-N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]penta-2,4-dienamide
• SMILES: O=C(C=CC=Cc1cc(Cl)c(O)c(Cl)c1)NCCN1CCC(c2c[nH]c3ccccc23)CC1
• InChI: InChI=1S/C26H27Cl2N3O2/c27-22-15-18(16-23(28)26(22)33)5-1-4-8-25(32)29-11-14-31-12-9-19(10-13-31)21-17-30-24-7-3-2-6-20(21)24/h1-8,15-17,19,30,33H,9-14H2,(H,29,32)
• InChIKey: SHCAYSHXUORXNO-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 68.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.43
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dichloro-4-hydroxyphenyl)-N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]penta-2,4-dienamide?

The IUPAC name of 5-(3,5-dichloro-4-hydroxyphenyl)-N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]penta-2,4-dienamide (CID 54305331) is 5-(3,5-dichloro-4-hydroxyphenyl)-N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]penta-2,4-dienamide.

What is the SMILES notation for 5-(3,5-dichloro-4-hydroxyphenyl)-N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]penta-2,4-dienamide?

The canonical SMILES for 5-(3,5-dichloro-4-hydroxyphenyl)-N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]penta-2,4-dienamide is O=C(C=CC=Cc1cc(Cl)c(O)c(Cl)c1)NCCN1CCC(c2c[nH]c3ccccc23)CC1.

What is the InChIKey of 5-(3,5-dichloro-4-hydroxyphenyl)-N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]penta-2,4-dienamide?

The InChIKey is SHCAYSHXUORXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N3O2/c27-22-15-18(16-23(28)26(22)33)5-1-4-8-25(32)29-11-14-31-12-9-19(10-13-31)21-17-30-24-7-3-2-6-20(21)24/h1-8,15-17,19,30,33H,9-14H2,(H,29,32).

What are the key properties of 5-(3,5-dichloro-4-hydroxyphenyl)-N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]penta-2,4-dienamide?

5-(3,5-dichloro-4-hydroxyphenyl)-N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]penta-2,4-dienamide has a molecular weight of 484.43 g/mol, XLogP of 5.75, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,5-dichloro-4-hydroxyphenyl)-N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]penta-2,4-dienamide is sourced from PubChem (CID 54305331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).