2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid

C₃₀H₃₃F₂N₃O₄ — CID 11541114

About 2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid

2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid (PubChem CID 11541114) has the molecular formula C₃₀H₃₃F₂N₃O₄ and a molecular weight of 537.61 g/mol. Its IUPAC name is 2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid
• PubChem CID: 11541114
• Molecular Formula: C₃₀H₃₃F₂N₃O₄
• Molecular Weight: 537.61 g/mol
• Exact Mass: 537.24
• IUPAC Name: 2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid
• SMILES: COc1ccc2[nH]cc(C3CCN(C(C(=O)O)C4CCN(C(=O)/C=C/c5cc(F)cc(F)c5)CC4)CC3)c2c1
• InChI: InChI=1S/C30H33F2N3O4/c1-39-24-3-4-27-25(17-24)26(18-33-27)20-6-12-35(13-7-20)29(30(37)38)21-8-10-34(11-9-21)28(36)5-2-19-14-22(31)16-23(32)15-19/h2-5,14-18,20-21,29,33H,6-13H2,1H3,(H,37,38)/b5-2+
• InChIKey: RQMNAZTUPONLID-GORDUTHDSA-N
• XLogP: 5.04
• TPSA: 85.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.61
LogP ≤ 5	5.04
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 2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid?

The IUPAC name of 2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid (CID 11541114) is 2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid.

What is the SMILES notation for 2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid?

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

What is the InChIKey of 2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid?

The InChIKey is RQMNAZTUPONLID-GORDUTHDSA-N. The full InChI is InChI=1S/C30H33F2N3O4/c1-39-24-3-4-27-25(17-24)26(18-33-27)20-6-12-35(13-7-20)29(30(37)38)21-8-10-34(11-9-21)28(36)5-2-19-14-22(31)16-23(32)15-19/h2-5,14-18,20-21,29,33H,6-13H2,1H3,(H,37,38)/b5-2+.

What are the key properties of 2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid?

2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid has a molecular weight of 537.61 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid is sourced from PubChem (CID 11541114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 11541114 — identifiers, structure, computed properties (public domain)

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