ethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]propanoate

C32H36F3N3O3 — CID 23634318

IUPACethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]propanoate
SMILESCCOC(=O)C(CC1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C32H36F3N3O3/c1-2-41-32(40)29(37-15-11-23(12-16-37)25-20-36-28-6-4-3-5-24(25)28)19-21-9-13-38(14-10-21)30(39)8-7-22-17-26(33)31(35)27(34)18-22/h3-8,17-18,20-21,23,29,36H,2,9-16,19H2,1H3/b8-7+
InChIKeyNGQXVMBOWZJLLL-BQYQJAHWSA-N
MW567.65 g/mol
LogP6.04
Rot. Bonds8

About ethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]propanoate

ethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]propanoate (PubChem CID 23634318) has the molecular formula C32H36F3N3O3 and a molecular weight of 567.65 g/mol. Its IUPAC name is ethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]propanoate
PubChem CID23634318
Molecular FormulaC32H36F3N3O3
Molecular Weight567.65 g/mol
Exact Mass567.27
IUPAC Nameethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]propanoate
SMILESCCOC(=O)C(CC1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C32H36F3N3O3/c1-2-41-32(40)29(37-15-11-23(12-16-37)25-20-36-28-6-4-3-5-24(25)28)19-21-9-13-38(14-10-21)30(39)8-7-22-17-26(33)31(35)27(34)18-22/h3-8,17-18,20-21,23,29,36H,2,9-16,19H2,1H3/b8-7+
InChIKeyNGQXVMBOWZJLLL-BQYQJAHWSA-N
XLogP6.04
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.65
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]propanoate?
The IUPAC name of ethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]propanoate (CID 23634318) is ethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]propanoate.
What is the SMILES notation for ethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]propanoate?
The canonical SMILES for ethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]propanoate is CCOC(=O)C(CC1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1.
What is the InChIKey of ethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]propanoate?
The InChIKey is NGQXVMBOWZJLLL-BQYQJAHWSA-N. The full InChI is InChI=1S/C32H36F3N3O3/c1-2-41-32(40)29(37-15-11-23(12-16-37)25-20-36-28-6-4-3-5-24(25)28)19-21-9-13-38(14-10-21)30(39)8-7-22-17-26(33)31(35)27(34)18-22/h3-8,17-18,20-21,23,29,36H,2,9-16,19H2,1H3/b8-7+.
What are the key properties of ethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]propanoate?
ethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]propanoate has a molecular weight of 567.65 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]propanoate is sourced from PubChem (CID 23634318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).