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

C30H34F3N3O2 — CID 23633241

IUPAC(E)-1-[4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cc(F)c(F)c(F)c1)N1CCC(CC(CO)N2CCC(c3c[nH]c4ccccc34)CC2)CC1
InChIInChI=1S/C30H34F3N3O2/c31-26-16-21(17-27(32)30(26)33)5-6-29(38)36-11-7-20(8-12-36)15-23(19-37)35-13-9-22(10-14-35)25-18-34-28-4-2-1-3-24(25)28/h1-6,16-18,20,22-23,34,37H,7-15,19H2/b6-5+
InChIKeyJFIUXZUSIVUHLG-AATRIKPKSA-N
MW525.62 g/mol
LogP5.47
Rot. Bonds7

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

(E)-1-[4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one (PubChem CID 23633241) has the molecular formula C30H34F3N3O2 and a molecular weight of 525.62 g/mol. Its IUPAC name is (E)-1-[4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
PubChem CID23633241
Molecular FormulaC30H34F3N3O2
Molecular Weight525.62 g/mol
Exact Mass525.26
IUPAC Name(E)-1-[4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cc(F)c(F)c(F)c1)N1CCC(CC(CO)N2CCC(c3c[nH]c4ccccc34)CC2)CC1
InChIInChI=1S/C30H34F3N3O2/c31-26-16-21(17-27(32)30(26)33)5-6-29(38)36-11-7-20(8-12-36)15-23(19-37)35-13-9-22(10-14-35)25-18-34-28-4-2-1-3-24(25)28/h1-6,16-18,20,22-23,34,37H,7-15,19H2/b6-5+
InChIKeyJFIUXZUSIVUHLG-AATRIKPKSA-N
XLogP5.47
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.62
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (E)-1-[4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one (CID 23633241) is (E)-1-[4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one is O=C(/C=C/c1cc(F)c(F)c(F)c1)N1CCC(CC(CO)N2CCC(c3c[nH]c4ccccc34)CC2)CC1.
What is the InChIKey of (E)-1-[4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one?
The InChIKey is JFIUXZUSIVUHLG-AATRIKPKSA-N. The full InChI is InChI=1S/C30H34F3N3O2/c31-26-16-21(17-27(32)30(26)33)5-6-29(38)36-11-7-20(8-12-36)15-23(19-37)35-13-9-22(10-14-35)25-18-34-28-4-2-1-3-24(25)28/h1-6,16-18,20,22-23,34,37H,7-15,19H2/b6-5+.
What are the key properties of (E)-1-[4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one?
(E)-1-[4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one has a molecular weight of 525.62 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 23633241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).