2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[4-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperazin-1-yl]acetic acid

C₂₉H₃₁F₃N₄O₄ — CID 58617619

About 2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[4-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperazin-1-yl]acetic acid

2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[4-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperazin-1-yl]acetic acid (PubChem CID 58617619) has the molecular formula C₂₉H₃₁F₃N₄O₄ and a molecular weight of 556.59 g/mol. Its IUPAC name is 2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[4-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[4-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperazin-1-yl]acetic acid
• PubChem CID: 58617619
• Molecular Formula: C₂₉H₃₁F₃N₄O₄
• Molecular Weight: 556.59 g/mol
• Exact Mass: 556.23
• IUPAC Name: 2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[4-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperazin-1-yl]acetic acid
• SMILES: COc1cccc2c(C3CCN(C(C(=O)O)N4CCN(C(=O)/C=C/c5cc(F)c(F)c(F)c5)CC4)CC3)c[nH]c12
• InChI: InChI=1S/C29H31F3N4O4/c1-40-24-4-2-3-20-21(17-33-27(20)24)19-7-9-35(10-8-19)28(29(38)39)36-13-11-34(12-14-36)25(37)6-5-18-15-22(30)26(32)23(31)16-18/h2-6,15-17,19,28,33H,7-14H2,1H3,(H,38,39)/b6-5+
• InChIKey: DNIWBEWBKBGSTE-AATRIKPKSA-N
• XLogP: 4.04
• TPSA: 89.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.59
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[4-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperazin-1-yl]acetic acid?

The IUPAC name of 2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[4-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperazin-1-yl]acetic acid (CID 58617619) is 2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[4-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperazin-1-yl]acetic acid.

What is the SMILES notation for 2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[4-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperazin-1-yl]acetic acid?

The canonical SMILES for 2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[4-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperazin-1-yl]acetic acid is COc1cccc2c(C3CCN(C(C(=O)O)N4CCN(C(=O)/C=C/c5cc(F)c(F)c(F)c5)CC4)CC3)c[nH]c12.

What is the InChIKey of 2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[4-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperazin-1-yl]acetic acid?

The InChIKey is DNIWBEWBKBGSTE-AATRIKPKSA-N. The full InChI is InChI=1S/C29H31F3N4O4/c1-40-24-4-2-3-20-21(17-33-27(20)24)19-7-9-35(10-8-19)28(29(38)39)36-13-11-34(12-14-36)25(37)6-5-18-15-22(30)26(32)23(31)16-18/h2-6,15-17,19,28,33H,7-14H2,1H3,(H,38,39)/b6-5+.

What are the key properties of 2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[4-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperazin-1-yl]acetic acid?

2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[4-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperazin-1-yl]acetic acid has a molecular weight of 556.59 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[4-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 58617619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 58617619 — identifiers, structure, computed properties (public domain)

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