(E)-3-(3,5-difluorophenyl)-1-[4-[2-hydroxy-1-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one

C₃₀H₃₅F₂N₃O₃ — CID 58617635

About (E)-3-(3,5-difluorophenyl)-1-[4-[2-hydroxy-1-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one

(E)-3-(3,5-difluorophenyl)-1-[4-[2-hydroxy-1-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 58617635) has the molecular formula C₃₀H₃₅F₂N₃O₃ and a molecular weight of 523.62 g/mol. Its IUPAC name is (E)-3-(3,5-difluorophenyl)-1-[4-[2-hydroxy-1-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(3,5-difluorophenyl)-1-[4-[2-hydroxy-1-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 58617635
• Molecular Formula: C₃₀H₃₅F₂N₃O₃
• Molecular Weight: 523.62 g/mol
• Exact Mass: 523.26
• IUPAC Name: (E)-3-(3,5-difluorophenyl)-1-[4-[2-hydroxy-1-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
• SMILES: COc1ccc2[nH]cc(C3CCN(C(CO)C4CCN(C(=O)/C=C/c5cc(F)cc(F)c5)CC4)CC3)c2c1
• InChI: InChI=1S/C30H35F2N3O3/c1-38-25-3-4-28-26(17-25)27(18-33-28)21-6-10-34(11-7-21)29(19-36)22-8-12-35(13-9-22)30(37)5-2-20-14-23(31)16-24(32)15-20/h2-5,14-18,21-22,29,33,36H,6-13,19H2,1H3/b5-2+
• InChIKey: ZWXJHUWNZVSYMA-GORDUTHDSA-N
• XLogP: 4.95
• TPSA: 68.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.62
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-difluorophenyl)-1-[4-[2-hydroxy-1-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-(3,5-difluorophenyl)-1-[4-[2-hydroxy-1-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one (CID 58617635) is (E)-3-(3,5-difluorophenyl)-1-[4-[2-hydroxy-1-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-(3,5-difluorophenyl)-1-[4-[2-hydroxy-1-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-(3,5-difluorophenyl)-1-[4-[2-hydroxy-1-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one is COc1ccc2[nH]cc(C3CCN(C(CO)C4CCN(C(=O)/C=C/c5cc(F)cc(F)c5)CC4)CC3)c2c1.

What is the InChIKey of (E)-3-(3,5-difluorophenyl)-1-[4-[2-hydroxy-1-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is ZWXJHUWNZVSYMA-GORDUTHDSA-N. The full InChI is InChI=1S/C30H35F2N3O3/c1-38-25-3-4-28-26(17-25)27(18-33-28)21-6-10-34(11-7-21)29(19-36)22-8-12-35(13-9-22)30(37)5-2-20-14-23(31)16-24(32)15-20/h2-5,14-18,21-22,29,33,36H,6-13,19H2,1H3/b5-2+.

What are the key properties of (E)-3-(3,5-difluorophenyl)-1-[4-[2-hydroxy-1-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?

(E)-3-(3,5-difluorophenyl)-1-[4-[2-hydroxy-1-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 523.62 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3,5-difluorophenyl)-1-[4-[2-hydroxy-1-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 58617635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 58617635 — identifiers, structure, computed properties (public domain)

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