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

C34H45N3O2 — CID 10530187

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

(2E,4E)-5-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]penta-2,4-dienamide (PubChem CID 10530187) has the molecular formula C34H45N3O2 and a molecular weight of 527.75 g/mol. Its IUPAC name is (2E,4E)-5-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]penta-2,4-dienamide.

Molecular Properties

• Compound Name: (2E,4E)-5-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]penta-2,4-dienamide
• PubChem CID: 10530187
• Molecular Formula: C34H45N3O2
• Molecular Weight: 527.75 g/mol
• Exact Mass: 527.35
• IUPAC Name: (2E,4E)-5-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]penta-2,4-dienamide
• SMILES: CC(C)(C)c1cc(/C=C/C=C/C(=O)NCCN2CCC(c3c[nH]c4ccccc34)CC2)cc(C(C)(C)C)c1O
• InChI: InChI=1S/C34H45N3O2/c1-33(2,3)28-21-24(22-29(32(28)39)34(4,5)6)11-7-10-14-31(38)35-17-20-37-18-15-25(16-19-37)27-23-36-30-13-9-8-12-26(27)30/h7-14,21-23,25,36,39H,15-20H2,1-6H3,(H,35,38)/b11-7+,14-10+
• InChIKey: FVACAXIERVZNMB-MYUCQOFCSA-N
• XLogP: 7.03
• TPSA: 68.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.75
LogP ≤ 5	7.03
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 (2E,4E)-5-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]penta-2,4-dienamide?

The IUPAC name of (2E,4E)-5-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]penta-2,4-dienamide (CID 10530187) is (2E,4E)-5-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]penta-2,4-dienamide.

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

The canonical SMILES for (2E,4E)-5-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]penta-2,4-dienamide is CC(C)(C)c1cc(/C=C/C=C/C(=O)NCCN2CCC(c3c[nH]c4ccccc34)CC2)cc(C(C)(C)C)c1O.

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

The InChIKey is FVACAXIERVZNMB-MYUCQOFCSA-N. The full InChI is InChI=1S/C34H45N3O2/c1-33(2,3)28-21-24(22-29(32(28)39)34(4,5)6)11-7-10-14-31(38)35-17-20-37-18-15-25(16-19-37)27-23-36-30-13-9-8-12-26(27)30/h7-14,21-23,25,36,39H,15-20H2,1-6H3,(H,35,38)/b11-7+,14-10+.

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

(2E,4E)-5-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]penta-2,4-dienamide has a molecular weight of 527.75 g/mol, XLogP of 7.03, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-5-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]penta-2,4-dienamide is sourced from PubChem (CID 10530187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).