(E)-1-[4-[2-hydroxy-1-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one

C30H34F3N3O3 — CID 11526729

IUPAC(E)-1-[4-[2-hydroxy-1-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
SMILESCOc1ccc2c(C3CCN(C(CO)C4CCN(C(=O)/C=C/c5cc(F)c(F)c(F)c5)CC4)CC3)c[nH]c2c1
InChIInChI=1S/C30H34F3N3O3/c1-39-22-3-4-23-24(17-34-27(23)16-22)20-6-10-35(11-7-20)28(18-37)21-8-12-36(13-9-21)29(38)5-2-19-14-25(31)30(33)26(32)15-19/h2-5,14-17,20-21,28,34,37H,6-13,18H2,1H3/b5-2+
InChIKeyGHSCWZUANKDCMT-GORDUTHDSA-N
MW541.61 g/mol
LogP5.09
Rot. Bonds7

About (E)-1-[4-[2-hydroxy-1-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one

(E)-1-[4-[2-hydroxy-1-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one (PubChem CID 11526729) has the molecular formula C30H34F3N3O3 and a molecular weight of 541.61 g/mol. Its IUPAC name is (E)-1-[4-[2-hydroxy-1-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[2-hydroxy-1-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
PubChem CID11526729
Molecular FormulaC30H34F3N3O3
Molecular Weight541.61 g/mol
Exact Mass541.26
IUPAC Name(E)-1-[4-[2-hydroxy-1-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
SMILESCOc1ccc2c(C3CCN(C(CO)C4CCN(C(=O)/C=C/c5cc(F)c(F)c(F)c5)CC4)CC3)c[nH]c2c1
InChIInChI=1S/C30H34F3N3O3/c1-39-22-3-4-23-24(17-34-27(23)16-22)20-6-10-35(11-7-20)28(18-37)21-8-12-36(13-9-21)29(38)5-2-19-14-25(31)30(33)26(32)15-19/h2-5,14-17,20-21,28,34,37H,6-13,18H2,1H3/b5-2+
InChIKeyGHSCWZUANKDCMT-GORDUTHDSA-N
XLogP5.09
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.61
LogP ≤ 55.09
H-Bond Donors ≤ 52
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'}

Analyze (E)-1-[4-[2-hydroxy-1-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one with MolForge

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Related Compounds

GR 46611
CID 6160690
1-[4-(diphenylmethyl)piperazin-1-yl]-3-[(3-methyl-1H-indol-4-yl)oxy]propan-2-ol
CID 3858663
US20250114338, Example 103
CID 121410729
(E)-1-[4-[2-hydroxy-1-[4-(5-hydroxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
CID 44448879
1-(9H-carbazol-4-yloxy)-3-(4-(pyridin-3-ylmethyl)piperidin-1-yl)propan-2-ol
CID 46889812
6-Methoxy-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-butyl]-1H-indole
CID 10475895
(E)-2-(4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl)-2-(1-(3-(3,4,5-trifluorophenyl)acryloyl)piperidin-4-yl)acetic acid
CID 11512375
(E)-2-(4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl)-2-(1-(3-(3,4,5-trifluorophenyl)acryloyl)piperidin-4-yl)acetic acid
CID 11555827
(E)-3-(3,4-dichlorophenyl)-1-[4-[2-hydroxy-1-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
CID 11599317
(E)-1-[4-[2-hydroxy-1-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
CID 11663882
(E)-1-[4-[2-hydroxy-1-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
CID 11699524
(E)-2-(4-(1H-indol-3-yl)piperidin-1-yl)-2-(1-(3-(4-methoxyphenyl)acryloyl)piperidin-4-yl)acetic acid
CID 23656260

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[2-hydroxy-1-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[2-hydroxy-1-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one (CID 11526729) is (E)-1-[4-[2-hydroxy-1-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[2-hydroxy-1-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[2-hydroxy-1-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one is COc1ccc2c(C3CCN(C(CO)C4CCN(C(=O)/C=C/c5cc(F)c(F)c(F)c5)CC4)CC3)c[nH]c2c1.
What is the InChIKey of (E)-1-[4-[2-hydroxy-1-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one?
The InChIKey is GHSCWZUANKDCMT-GORDUTHDSA-N. The full InChI is InChI=1S/C30H34F3N3O3/c1-39-22-3-4-23-24(17-34-27(23)16-22)20-6-10-35(11-7-20)28(18-37)21-8-12-36(13-9-21)29(38)5-2-19-14-25(31)30(33)26(32)15-19/h2-5,14-17,20-21,28,34,37H,6-13,18H2,1H3/b5-2+.
What are the key properties of (E)-1-[4-[2-hydroxy-1-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one?
(E)-1-[4-[2-hydroxy-1-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one has a molecular weight of 541.61 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 (E)-1-[4-[2-hydroxy-1-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 11526729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).