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

C30H35F2N3O3 — CID 23633957

IUPAC(E)-3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
SMILESCOc1ccc2[nH]cc(C3CCN(CC(O)C4CCN(C(=O)/C=C/c5cc(F)cc(F)c5)CC4)CC3)c2c1
InChIInChI=1S/C30H35F2N3O3/c1-38-25-3-4-28-26(17-25)27(18-33-28)21-6-10-34(11-7-21)19-29(36)22-8-12-35(13-9-22)30(37)5-2-20-14-23(31)16-24(32)15-20/h2-5,14-18,21-22,29,33,36H,6-13,19H2,1H3/b5-2+
InChIKeyUXGTXJRNBRSHMM-GORDUTHDSA-N
MW523.62 g/mol
LogP4.95
Rot. Bonds7

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

(E)-3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 23633957) has the molecular formula C30H35F2N3O3 and a molecular weight of 523.62 g/mol. Its IUPAC name is (E)-3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-2-[4-(5-methoxy-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-[1-hydroxy-2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID23633957
Molecular FormulaC30H35F2N3O3
Molecular Weight523.62 g/mol
Exact Mass523.26
IUPAC Name(E)-3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
SMILESCOc1ccc2[nH]cc(C3CCN(CC(O)C4CCN(C(=O)/C=C/c5cc(F)cc(F)c5)CC4)CC3)c2c1
InChIInChI=1S/C30H35F2N3O3/c1-38-25-3-4-28-26(17-25)27(18-33-28)21-6-10-34(11-7-21)19-29(36)22-8-12-35(13-9-22)30(37)5-2-20-14-23(31)16-24(32)15-20/h2-5,14-18,21-22,29,33,36H,6-13,19H2,1H3/b5-2+
InChIKeyUXGTXJRNBRSHMM-GORDUTHDSA-N
XLogP4.95
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.62
LogP ≤ 54.95
H-Bond Donors ≤ 52
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-[1-hydroxy-2-[4-(5-methoxy-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-[1-hydroxy-2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one (CID 23633957) is (E)-3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-2-[4-(5-methoxy-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-[1-hydroxy-2-[4-(5-methoxy-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-[1-hydroxy-2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one is COc1ccc2[nH]cc(C3CCN(CC(O)C4CCN(C(=O)/C=C/c5cc(F)cc(F)c5)CC4)CC3)c2c1.
What is the InChIKey of (E)-3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is UXGTXJRNBRSHMM-GORDUTHDSA-N. The full InChI is InChI=1S/C30H35F2N3O3/c1-38-25-3-4-28-26(17-25)27(18-33-28)21-6-10-34(11-7-21)19-29(36)22-8-12-35(13-9-22)30(37)5-2-20-14-23(31)16-24(32)15-20/h2-5,14-18,21-22,29,33,36H,6-13,19H2,1H3/b5-2+.
What are the key properties of (E)-3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?
(E)-3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 523.62 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 23633957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).