(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

C30H34F3N3O3 — CID 11663882

IUPAC(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
SMILESCOc1cccc2c(C3CCN(C(CO)C4CCN(C(=O)/C=C/c5cc(F)c(F)c(F)c5)CC4)CC3)c[nH]c12
InChIInChI=1S/C30H34F3N3O3/c1-39-27-4-2-3-22-23(17-34-30(22)27)20-7-11-35(12-8-20)26(18-37)21-9-13-36(14-10-21)28(38)6-5-19-15-24(31)29(33)25(32)16-19/h2-6,15-17,20-21,26,34,37H,7-14,18H2,1H3/b6-5+
InChIKeyCENWOFBFGDUFIL-AATRIKPKSA-N
MW541.61 g/mol
LogP5.09
Rot. Bonds7

About (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

(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 (PubChem CID 11663882) 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-(7-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-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
PubChem CID11663882
Molecular FormulaC30H34F3N3O3
Molecular Weight541.61 g/mol
Exact Mass541.26
IUPAC Name(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
SMILESCOc1cccc2c(C3CCN(C(CO)C4CCN(C(=O)/C=C/c5cc(F)c(F)c(F)c5)CC4)CC3)c[nH]c12
InChIInChI=1S/C30H34F3N3O3/c1-39-27-4-2-3-22-23(17-34-30(22)27)20-7-11-35(12-8-20)26(18-37)21-9-13-36(14-10-21)28(38)6-5-19-15-24(31)29(33)25(32)16-19/h2-6,15-17,20-21,26,34,37H,7-14,18H2,1H3/b6-5+
InChIKeyCENWOFBFGDUFIL-AATRIKPKSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc2c(C3CCN(C(CO)C4CCN(C(=O)/C=C/c5cc(F)c(F)c(F)c5)CC4)CC3)c[nH]c12.
What is the InChIKey of (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?
The InChIKey is CENWOFBFGDUFIL-AATRIKPKSA-N. The full InChI is InChI=1S/C30H34F3N3O3/c1-39-27-4-2-3-22-23(17-34-30(22)27)20-7-11-35(12-8-20)26(18-37)21-9-13-36(14-10-21)28(38)6-5-19-15-24(31)29(33)25(32)16-19/h2-6,15-17,20-21,26,34,37H,7-14,18H2,1H3/b6-5+.
What are the key properties of (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?
(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 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-(7-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 11663882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).