(2E,4E)-5-(4-hydroxy-3,5-dimethoxyphenyl)-N-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]penta-2,4-dienamide

C30H37N3O4 — CID 23046179

About (2E,4E)-5-(4-hydroxy-3,5-dimethoxyphenyl)-N-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]penta-2,4-dienamide

(2E,4E)-5-(4-hydroxy-3,5-dimethoxyphenyl)-N-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]penta-2,4-dienamide (PubChem CID 23046179) has the molecular formula C30H37N3O4 and a molecular weight of 503.64 g/mol. Its IUPAC name is (2E,4E)-5-(4-hydroxy-3,5-dimethoxyphenyl)-N-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]penta-2,4-dienamide.

Molecular Properties

• Compound Name: (2E,4E)-5-(4-hydroxy-3,5-dimethoxyphenyl)-N-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]penta-2,4-dienamide
• PubChem CID: 23046179
• Molecular Formula: C30H37N3O4
• Molecular Weight: 503.64 g/mol
• Exact Mass: 503.28
• IUPAC Name: (2E,4E)-5-(4-hydroxy-3,5-dimethoxyphenyl)-N-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]penta-2,4-dienamide
• SMILES: COc1cc(/C=C/C=C/C(=O)NCCCCN2CCC(c3c[nH]c4ccccc34)CC2)cc(OC)c1O
• InChI: InChI=1S/C30H37N3O4/c1-36-27-19-22(20-28(37-2)30(27)35)9-3-6-12-29(34)31-15-7-8-16-33-17-13-23(14-18-33)25-21-32-26-11-5-4-10-24(25)26/h3-6,9-12,19-21,23,32,35H,7-8,13-18H2,1-2H3,(H,31,34)/b9-3+,12-6+
• InChIKey: QNZXAHIHUWGUCW-XCCLWPCOSA-N
• XLogP: 5.24
• TPSA: 86.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.64
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 (2E,4E)-5-(4-hydroxy-3,5-dimethoxyphenyl)-N-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]penta-2,4-dienamide?

The IUPAC name of (2E,4E)-5-(4-hydroxy-3,5-dimethoxyphenyl)-N-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]penta-2,4-dienamide (CID 23046179) is (2E,4E)-5-(4-hydroxy-3,5-dimethoxyphenyl)-N-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]penta-2,4-dienamide.

What is the SMILES notation for (2E,4E)-5-(4-hydroxy-3,5-dimethoxyphenyl)-N-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]penta-2,4-dienamide?

The canonical SMILES for (2E,4E)-5-(4-hydroxy-3,5-dimethoxyphenyl)-N-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]penta-2,4-dienamide is COc1cc(/C=C/C=C/C(=O)NCCCCN2CCC(c3c[nH]c4ccccc34)CC2)cc(OC)c1O.

What is the InChIKey of (2E,4E)-5-(4-hydroxy-3,5-dimethoxyphenyl)-N-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]penta-2,4-dienamide?

The InChIKey is QNZXAHIHUWGUCW-XCCLWPCOSA-N. The full InChI is InChI=1S/C30H37N3O4/c1-36-27-19-22(20-28(37-2)30(27)35)9-3-6-12-29(34)31-15-7-8-16-33-17-13-23(14-18-33)25-21-32-26-11-5-4-10-24(25)26/h3-6,9-12,19-21,23,32,35H,7-8,13-18H2,1-2H3,(H,31,34)/b9-3+,12-6+.

What are the key properties of (2E,4E)-5-(4-hydroxy-3,5-dimethoxyphenyl)-N-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]penta-2,4-dienamide?

(2E,4E)-5-(4-hydroxy-3,5-dimethoxyphenyl)-N-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]penta-2,4-dienamide has a molecular weight of 503.64 g/mol, XLogP of 5.24, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-5-(4-hydroxy-3,5-dimethoxyphenyl)-N-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]penta-2,4-dienamide is sourced from PubChem (CID 23046179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).