(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[(2S,6R)-1,2,6-trimethylpiperidin-4-yl]penta-2,4-dienamide

C22H27Cl2N3O2 — CID 44533195

About (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[(2S,6R)-1,2,6-trimethylpiperidin-4-yl]penta-2,4-dienamide

(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[(2S,6R)-1,2,6-trimethylpiperidin-4-yl]penta-2,4-dienamide (PubChem CID 44533195) has the molecular formula C22H27Cl2N3O2 and a molecular weight of 436.38 g/mol. Its IUPAC name is (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[(2S,6R)-1,2,6-trimethylpiperidin-4-yl]penta-2,4-dienamide.

Molecular Properties

• Compound Name: (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[(2S,6R)-1,2,6-trimethylpiperidin-4-yl]penta-2,4-dienamide
• PubChem CID: 44533195
• Molecular Formula: C22H27Cl2N3O2
• Molecular Weight: 436.38 g/mol
• Exact Mass: 435.15
• IUPAC Name: (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[(2S,6R)-1,2,6-trimethylpiperidin-4-yl]penta-2,4-dienamide
• SMILES: CO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NC1C[C@@H](C)N(C)[C@@H](C)C1
• InChI: InChI=1S/C22H27Cl2N3O2/c1-13-8-17(9-14(2)27(13)3)26-22(28)21(29-4)7-5-6-16-10-15-11-18(23)19(24)12-20(15)25-16/h5-7,10-14,17,25H,8-9H2,1-4H3,(H,26,28)/b6-5+,21-7-/t13-,14+,17?
• InChIKey: HOQKOECLDSSFII-OZQYZGFZSA-N
• XLogP: 5.01
• TPSA: 57.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.38
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', '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 (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[(2S,6R)-1,2,6-trimethylpiperidin-4-yl]penta-2,4-dienamide?

The IUPAC name of (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[(2S,6R)-1,2,6-trimethylpiperidin-4-yl]penta-2,4-dienamide (CID 44533195) is (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[(2S,6R)-1,2,6-trimethylpiperidin-4-yl]penta-2,4-dienamide.

What is the SMILES notation for (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[(2S,6R)-1,2,6-trimethylpiperidin-4-yl]penta-2,4-dienamide?

The canonical SMILES for (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[(2S,6R)-1,2,6-trimethylpiperidin-4-yl]penta-2,4-dienamide is CO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NC1C[C@@H](C)N(C)[C@@H](C)C1.

What is the InChIKey of (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[(2S,6R)-1,2,6-trimethylpiperidin-4-yl]penta-2,4-dienamide?

The InChIKey is HOQKOECLDSSFII-OZQYZGFZSA-N. The full InChI is InChI=1S/C22H27Cl2N3O2/c1-13-8-17(9-14(2)27(13)3)26-22(28)21(29-4)7-5-6-16-10-15-11-18(23)19(24)12-20(15)25-16/h5-7,10-14,17,25H,8-9H2,1-4H3,(H,26,28)/b6-5+,21-7-/t13-,14+,17?.

What are the key properties of (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[(2S,6R)-1,2,6-trimethylpiperidin-4-yl]penta-2,4-dienamide?

(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[(2S,6R)-1,2,6-trimethylpiperidin-4-yl]penta-2,4-dienamide has a molecular weight of 436.38 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[(2S,6R)-1,2,6-trimethylpiperidin-4-yl]penta-2,4-dienamide is sourced from PubChem (CID 44533195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).