(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[1-(3-phenylpropyl)piperidin-4-yl]penta-2,4-dienamide

C28H31Cl2N3O2 — CID 44533817

About (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[1-(3-phenylpropyl)piperidin-4-yl]penta-2,4-dienamide

(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[1-(3-phenylpropyl)piperidin-4-yl]penta-2,4-dienamide (PubChem CID 44533817) has the molecular formula C28H31Cl2N3O2 and a molecular weight of 512.48 g/mol. Its IUPAC name is (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[1-(3-phenylpropyl)piperidin-4-yl]penta-2,4-dienamide.

Molecular Properties

• Compound Name: (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[1-(3-phenylpropyl)piperidin-4-yl]penta-2,4-dienamide
• PubChem CID: 44533817
• Molecular Formula: C28H31Cl2N3O2
• Molecular Weight: 512.48 g/mol
• Exact Mass: 511.18
• IUPAC Name: (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[1-(3-phenylpropyl)piperidin-4-yl]penta-2,4-dienamide
• SMILES: CO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NC1CCN(CCCc2ccccc2)CC1
• InChI: InChI=1S/C28H31Cl2N3O2/c1-35-27(11-5-10-23-17-21-18-24(29)25(30)19-26(21)31-23)28(34)32-22-12-15-33(16-13-22)14-6-9-20-7-3-2-4-8-20/h2-5,7-8,10-11,17-19,22,31H,6,9,12-16H2,1H3,(H,32,34)/b10-5+,27-11-
• InChIKey: LVVGNQLUDXBSDY-PMIBNCJYSA-N
• XLogP: 6.23
• TPSA: 57.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.48
LogP ≤ 5	6.23
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-[1-(3-phenylpropyl)piperidin-4-yl]penta-2,4-dienamide?

The IUPAC name of (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[1-(3-phenylpropyl)piperidin-4-yl]penta-2,4-dienamide (CID 44533817) is (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[1-(3-phenylpropyl)piperidin-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-[1-(3-phenylpropyl)piperidin-4-yl]penta-2,4-dienamide?

The canonical SMILES for (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[1-(3-phenylpropyl)piperidin-4-yl]penta-2,4-dienamide is CO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NC1CCN(CCCc2ccccc2)CC1.

What is the InChIKey of (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[1-(3-phenylpropyl)piperidin-4-yl]penta-2,4-dienamide?

The InChIKey is LVVGNQLUDXBSDY-PMIBNCJYSA-N. The full InChI is InChI=1S/C28H31Cl2N3O2/c1-35-27(11-5-10-23-17-21-18-24(29)25(30)19-26(21)31-23)28(34)32-22-12-15-33(16-13-22)14-6-9-20-7-3-2-4-8-20/h2-5,7-8,10-11,17-19,22,31H,6,9,12-16H2,1H3,(H,32,34)/b10-5+,27-11-.

What are the key properties of (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[1-(3-phenylpropyl)piperidin-4-yl]penta-2,4-dienamide?

(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[1-(3-phenylpropyl)piperidin-4-yl]penta-2,4-dienamide has a molecular weight of 512.48 g/mol, XLogP of 6.23, 9 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-[1-(3-phenylpropyl)piperidin-4-yl]penta-2,4-dienamide is sourced from PubChem (CID 44533817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).