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

C22H24N2O3S — CID 92945486

IUPAC(Z)-3-[1-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C\c1cn(C[C@@H](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-/t18-/m0/s1
InChIKeyKNSVPMPQEKEHRK-ZEVQVBBLSA-N
MW396.51 g/mol
LogP3.29
Rot. Bonds7

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

(Z)-3-[1-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one (PubChem CID 92945486) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is (Z)-3-[1-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-[1-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one
PubChem CID92945486
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name(Z)-3-[1-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C\c1cn(C[C@@H](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-/t18-/m0/s1
InChIKeyKNSVPMPQEKEHRK-ZEVQVBBLSA-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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Related Compounds

3-[1-(2-hydroxy-3-morpholin-4-ylpropyl)indol-3-yl]-1-phenylprop-2-en-1-one
CID 4889673
(E)-1-(4-ethoxyphenyl)-3-[1-(2-hydroxy-3-morpholin-4-ylpropyl)indol-3-yl]prop-2-en-1-one
CID 46262224
(E)-3-[1-[(2R)-3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one
CID 92669598
3-[1-[3-(dipropylamino)-2-hydroxypropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one
CID 57360248
butyl-[(2S)-2-hydroxy-3-[3-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]indol-1-yl]propyl]-methylazanium
CID 7103726
1-(2-hydroxy-2-morpholin-4-ylethyl)indole-3-carbaldehyde
CID 169091237
(E)-1-(3,4-dimethoxyphenyl)-3-[1-(morpholin-4-ylmethyl)indol-3-yl]prop-2-en-1-one
CID 6224472
(E)-3-[1-[(2R)-3-(azepan-1-ium-1-yl)-2-hydroxypropyl]indol-3-yl]-1-phenylprop-2-en-1-one
CID 7103766
2-[1-(2-hydroxy-3-piperidin-1-ylpropyl)indol-3-yl]acetic acid
CID 118726280
(Z)-3-(5-morpholin-4-ylfuran-2-yl)-1-thiophen-2-ylprop-2-en-1-one
CID 93045512
[(2S)-2-hydroxy-3-[3-[(E)-3-oxo-3-phenylprop-1-enyl]indol-1-yl]propyl]-dipropylazanium
CID 7103742
1-morpholin-4-yl-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol
CID 3131870

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[1-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (Z)-3-[1-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one (CID 92945486) is (Z)-3-[1-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (Z)-3-[1-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (Z)-3-[1-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one is O=C(/C=C\c1cn(C[C@@H](O)CN2CCOCC2)c2ccccc12)c1cccs1.
What is the InChIKey of (Z)-3-[1-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one?
The InChIKey is KNSVPMPQEKEHRK-ZEVQVBBLSA-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-/t18-/m0/s1.
What are the key properties of (Z)-3-[1-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one?
(Z)-3-[1-[(2S)-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 (Z)-3-[1-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 92945486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).