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

C31H34F3N3O4 — CID 58617722

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

methyl 2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetate (PubChem CID 58617722) has the molecular formula C31H34F3N3O4 and a molecular weight of 569.62 g/mol. Its IUPAC name is methyl 2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetate
• PubChem CID: 58617722
• Molecular Formula: C31H34F3N3O4
• Molecular Weight: 569.62 g/mol
• Exact Mass: 569.25
• IUPAC Name: methyl 2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetate
• SMILES: COC(=O)C(C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1)N1CCC(c2c[nH]c3c(OC)cccc23)CC1
• InChI: InChI=1S/C31H34F3N3O4/c1-40-26-5-3-4-22-23(18-35-29(22)26)20-8-14-37(15-9-20)30(31(39)41-2)21-10-12-36(13-11-21)27(38)7-6-19-16-24(32)28(34)25(33)17-19/h3-7,16-18,20-21,30,35H,8-15H2,1-2H3/b7-6+
• InChIKey: PJLUKMQCEGEBKC-VOTSOKGWSA-N
• XLogP: 5.27
• TPSA: 74.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.62
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
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 methyl 2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetate?

The IUPAC name of methyl 2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetate (CID 58617722) is methyl 2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetate.

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

The canonical SMILES for methyl 2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetate is COC(=O)C(C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1)N1CCC(c2c[nH]c3c(OC)cccc23)CC1.

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

The InChIKey is PJLUKMQCEGEBKC-VOTSOKGWSA-N. The full InChI is InChI=1S/C31H34F3N3O4/c1-40-26-5-3-4-22-23(18-35-29(22)26)20-8-14-37(15-9-20)30(31(39)41-2)21-10-12-36(13-11-21)27(38)7-6-19-16-24(32)28(34)25(33)17-19/h3-7,16-18,20-21,30,35H,8-15H2,1-2H3/b7-6+.

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

methyl 2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetate has a molecular weight of 569.62 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetate is sourced from PubChem (CID 58617722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).