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

C29H33F2N3O3 — CID 23633447

IUPAC(E)-3-(3,5-difluorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cc(F)cc(F)c1)N1CCC(O)(C(O)CN2CCC(c3c[nH]c4ccccc34)CC2)CC1
InChIInChI=1S/C29H33F2N3O3/c30-22-15-20(16-23(31)17-22)5-6-28(36)34-13-9-29(37,10-14-34)27(35)19-33-11-7-21(8-12-33)25-18-32-26-4-2-1-3-24(25)26/h1-6,15-18,21,27,32,35,37H,7-14,19H2/b6-5+
InChIKeyLRNVYLAOBLYJDE-AATRIKPKSA-N
MW509.60 g/mol
LogP4.05
Rot. Bonds6

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

(E)-3-(3,5-difluorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 23633447) has the molecular formula C29H33F2N3O3 and a molecular weight of 509.60 g/mol. Its IUPAC name is (E)-3-(3,5-difluorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,5-difluorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID23633447
Molecular FormulaC29H33F2N3O3
Molecular Weight509.60 g/mol
Exact Mass509.25
IUPAC Name(E)-3-(3,5-difluorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cc(F)cc(F)c1)N1CCC(O)(C(O)CN2CCC(c3c[nH]c4ccccc34)CC2)CC1
InChIInChI=1S/C29H33F2N3O3/c30-22-15-20(16-23(31)17-22)5-6-28(36)34-13-9-29(37,10-14-34)27(35)19-33-11-7-21(8-12-33)25-18-32-26-4-2-1-3-24(25)26/h1-6,15-18,21,27,32,35,37H,7-14,19H2/b6-5+
InChIKeyLRNVYLAOBLYJDE-AATRIKPKSA-N
XLogP4.05
TPSA79.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.60
LogP ≤ 54.05
H-Bond Donors ≤ 53
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 (E)-3-(3,5-difluorophenyl)-1-[4-hydroxy-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 (E)-3-(3,5-difluorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one (CID 23633447) is (E)-3-(3,5-difluorophenyl)-1-[4-hydroxy-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 (E)-3-(3,5-difluorophenyl)-1-[4-hydroxy-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 (E)-3-(3,5-difluorophenyl)-1-[4-hydroxy-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=C/c1cc(F)cc(F)c1)N1CCC(O)(C(O)CN2CCC(c3c[nH]c4ccccc34)CC2)CC1.
What is the InChIKey of (E)-3-(3,5-difluorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is LRNVYLAOBLYJDE-AATRIKPKSA-N. The full InChI is InChI=1S/C29H33F2N3O3/c30-22-15-20(16-23(31)17-22)5-6-28(36)34-13-9-29(37,10-14-34)27(35)19-33-11-7-21(8-12-33)25-18-32-26-4-2-1-3-24(25)26/h1-6,15-18,21,27,32,35,37H,7-14,19H2/b6-5+.
What are the key properties of (E)-3-(3,5-difluorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?
(E)-3-(3,5-difluorophenyl)-1-[4-hydroxy-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 509.60 g/mol, XLogP of 4.05, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-difluorophenyl)-1-[4-hydroxy-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 23633447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).