(E)-3-[1-(2-hydroxy-3-morpholin-4-ylpropyl)indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one

C22H24N2O3S — CID 6224559

IUPAC(E)-3-[1-(2-hydroxy-3-morpholin-4-ylpropyl)indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cn(CC(O)CN2CCOCC2)c2ccccc12)c1cccs1
InChIInChI=1S/C22H24N2O3S/c25-18(15-23-9-11-27-12-10-23)16-24-14-17(19-4-1-2-5-20(19)24)7-8-21(26)22-6-3-13-28-22/h1-8,13-14,18,25H,9-12,15-16H2/b8-7+
InChIKeyKNSVPMPQEKEHRK-BQYQJAHWSA-N
MW396.51 g/mol
LogP3.29
Rot. Bonds7

About (E)-3-[1-(2-hydroxy-3-morpholin-4-ylpropyl)indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one

(E)-3-[1-(2-hydroxy-3-morpholin-4-ylpropyl)indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one (PubChem CID 6224559) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is (E)-3-[1-(2-hydroxy-3-morpholin-4-ylpropyl)indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[1-(2-hydroxy-3-morpholin-4-ylpropyl)indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one
PubChem CID6224559
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name(E)-3-[1-(2-hydroxy-3-morpholin-4-ylpropyl)indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cn(CC(O)CN2CCOCC2)c2ccccc12)c1cccs1
InChIInChI=1S/C22H24N2O3S/c25-18(15-23-9-11-27-12-10-23)16-24-14-17(19-4-1-2-5-20(19)24)7-8-21(26)22-6-3-13-28-22/h1-8,13-14,18,25H,9-12,15-16H2/b8-7+
InChIKeyKNSVPMPQEKEHRK-BQYQJAHWSA-N
XLogP3.29
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[1-(2-hydroxy-3-morpholin-4-ylpropyl)indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-3-[1-(2-hydroxy-3-morpholin-4-ylpropyl)indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one (CID 6224559) is (E)-3-[1-(2-hydroxy-3-morpholin-4-ylpropyl)indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[1-(2-hydroxy-3-morpholin-4-ylpropyl)indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-[1-(2-hydroxy-3-morpholin-4-ylpropyl)indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one is O=C(/C=C/c1cn(CC(O)CN2CCOCC2)c2ccccc12)c1cccs1.
What is the InChIKey of (E)-3-[1-(2-hydroxy-3-morpholin-4-ylpropyl)indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one?
The InChIKey is KNSVPMPQEKEHRK-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H24N2O3S/c25-18(15-23-9-11-27-12-10-23)16-24-14-17(19-4-1-2-5-20(19)24)7-8-21(26)22-6-3-13-28-22/h1-8,13-14,18,25H,9-12,15-16H2/b8-7+.
What are the key properties of (E)-3-[1-(2-hydroxy-3-morpholin-4-ylpropyl)indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one?
(E)-3-[1-(2-hydroxy-3-morpholin-4-ylpropyl)indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one has a molecular weight of 396.51 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(2-hydroxy-3-morpholin-4-ylpropyl)indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 6224559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).