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

C32H37F2N3O3 — CID 23634317

IUPACethyl 3-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]propanoate
SMILESCCOC(=O)C(CC1CCN(C(=O)/C=C/c2cc(F)cc(F)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C32H37F2N3O3/c1-2-40-32(39)30(36-15-11-24(12-16-36)28-21-35-29-6-4-3-5-27(28)29)19-22-9-13-37(14-10-22)31(38)8-7-23-17-25(33)20-26(34)18-23/h3-8,17-18,20-22,24,30,35H,2,9-16,19H2,1H3/b8-7+
InChIKeyXHDILCMJYUUWEK-BQYQJAHWSA-N
MW549.66 g/mol
LogP5.90
Rot. Bonds8

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

ethyl 3-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]propanoate (PubChem CID 23634317) has the molecular formula C32H37F2N3O3 and a molecular weight of 549.66 g/mol. Its IUPAC name is ethyl 3-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]propanoate
PubChem CID23634317
Molecular FormulaC32H37F2N3O3
Molecular Weight549.66 g/mol
Exact Mass549.28
IUPAC Nameethyl 3-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]propanoate
SMILESCCOC(=O)C(CC1CCN(C(=O)/C=C/c2cc(F)cc(F)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C32H37F2N3O3/c1-2-40-32(39)30(36-15-11-24(12-16-36)28-21-35-29-6-4-3-5-27(28)29)19-22-9-13-37(14-10-22)31(38)8-7-23-17-25(33)20-26(34)18-23/h3-8,17-18,20-22,24,30,35H,2,9-16,19H2,1H3/b8-7+
InChIKeyXHDILCMJYUUWEK-BQYQJAHWSA-N
XLogP5.90
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.66
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]propanoate?
The IUPAC name of ethyl 3-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]propanoate (CID 23634317) is ethyl 3-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]propanoate?
The canonical SMILES for ethyl 3-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]propanoate is CCOC(=O)C(CC1CCN(C(=O)/C=C/c2cc(F)cc(F)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1.
What is the InChIKey of ethyl 3-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]propanoate?
The InChIKey is XHDILCMJYUUWEK-BQYQJAHWSA-N. The full InChI is InChI=1S/C32H37F2N3O3/c1-2-40-32(39)30(36-15-11-24(12-16-36)28-21-35-29-6-4-3-5-27(28)29)19-22-9-13-37(14-10-22)31(38)8-7-23-17-25(33)20-26(34)18-23/h3-8,17-18,20-22,24,30,35H,2,9-16,19H2,1H3/b8-7+.
What are the key properties of ethyl 3-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]propanoate?
ethyl 3-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]propanoate has a molecular weight of 549.66 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]propanoate is sourced from PubChem (CID 23634317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).