1-(3,5-difluorophenyl)-3-[4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one

C29H33F2N3O2 — CID 69414163

IUPAC1-(3,5-difluorophenyl)-3-[4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
SMILESO=C(C=CN1CCC(C(O)CN2CCC(c3c[nH]c4ccccc34)CC2)CC1)c1cc(F)cc(F)c1
InChIInChI=1S/C29H33F2N3O2/c30-23-15-22(16-24(31)17-23)28(35)9-14-33-10-7-21(8-11-33)29(36)19-34-12-5-20(6-13-34)26-18-32-27-4-2-1-3-25(26)27/h1-4,9,14-18,20-21,29,32,36H,5-8,10-13,19H2
InChIKeyGPKJIIHECWSPAT-UHFFFAOYSA-N
MW493.60 g/mol
LogP5.09
Rot. Bonds7

About 1-(3,5-difluorophenyl)-3-[4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one

1-(3,5-difluorophenyl)-3-[4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 69414163) has the molecular formula C29H33F2N3O2 and a molecular weight of 493.60 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-3-[4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-3-[4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID69414163
Molecular FormulaC29H33F2N3O2
Molecular Weight493.60 g/mol
Exact Mass493.25
IUPAC Name1-(3,5-difluorophenyl)-3-[4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
SMILESO=C(C=CN1CCC(C(O)CN2CCC(c3c[nH]c4ccccc34)CC2)CC1)c1cc(F)cc(F)c1
InChIInChI=1S/C29H33F2N3O2/c30-23-15-22(16-24(31)17-23)28(35)9-14-33-10-7-21(8-11-33)29(36)19-34-12-5-20(6-13-34)26-18-32-27-4-2-1-3-25(26)27/h1-4,9,14-18,20-21,29,32,36H,5-8,10-13,19H2
InChIKeyGPKJIIHECWSPAT-UHFFFAOYSA-N
XLogP5.09
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.60
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(3,5-difluorophenyl)-3-[4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-3-[4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-(3,5-difluorophenyl)-3-[4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one (CID 69414163) is 1-(3,5-difluorophenyl)-3-[4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-(3,5-difluorophenyl)-3-[4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-(3,5-difluorophenyl)-3-[4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one is O=C(C=CN1CCC(C(O)CN2CCC(c3c[nH]c4ccccc34)CC2)CC1)c1cc(F)cc(F)c1.
What is the InChIKey of 1-(3,5-difluorophenyl)-3-[4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is GPKJIIHECWSPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N3O2/c30-23-15-22(16-24(31)17-23)28(35)9-14-33-10-7-21(8-11-33)29(36)19-34-12-5-20(6-13-34)26-18-32-27-4-2-1-3-25(26)27/h1-4,9,14-18,20-21,29,32,36H,5-8,10-13,19H2.
What are the key properties of 1-(3,5-difluorophenyl)-3-[4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?
1-(3,5-difluorophenyl)-3-[4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 493.60 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-3-[4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 69414163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).