(4E)-2-(4-fluorophenyl)-4-[[1-[(2S)-2-hydroxy-3-(3-morpholin-4-ylpropylamino)propyl]indol-3-yl]methylidene]-5-methylpyrazol-3-one

C29H34FN5O3 — CID 127053181

IUPAC(4E)-2-(4-fluorophenyl)-4-[[1-[(2S)-2-hydroxy-3-(3-morpholin-4-ylpropylamino)propyl]indol-3-yl]methylidene]-5-methylpyrazol-3-one
SMILESCC1=NN(c2ccc(F)cc2)C(=O)/C1=C/c1cn(C[C@@H](O)CNCCCN2CCOCC2)c2ccccc12
InChIInChI=1S/C29H34FN5O3/c1-21-27(29(37)35(32-21)24-9-7-23(30)8-10-24)17-22-19-34(28-6-3-2-5-26(22)28)20-25(36)18-31-11-4-12-33-13-15-38-16-14-33/h2-3,5-10,17,19,25,31,36H,4,11-16,18,20H2,1H3/b27-17+/t25-/m0/s1
InChIKeyKRTPZCZIQPMZFF-YYYGAUAXSA-N
MW519.62 g/mol
LogP3.26
Rot. Bonds10

About (4E)-2-(4-fluorophenyl)-4-[[1-[(2S)-2-hydroxy-3-(3-morpholin-4-ylpropylamino)propyl]indol-3-yl]methylidene]-5-methylpyrazol-3-one

(4E)-2-(4-fluorophenyl)-4-[[1-[(2S)-2-hydroxy-3-(3-morpholin-4-ylpropylamino)propyl]indol-3-yl]methylidene]-5-methylpyrazol-3-one (PubChem CID 127053181) has the molecular formula C29H34FN5O3 and a molecular weight of 519.62 g/mol. Its IUPAC name is (4E)-2-(4-fluorophenyl)-4-[[1-[(2S)-2-hydroxy-3-(3-morpholin-4-ylpropylamino)propyl]indol-3-yl]methylidene]-5-methylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-2-(4-fluorophenyl)-4-[[1-[(2S)-2-hydroxy-3-(3-morpholin-4-ylpropylamino)propyl]indol-3-yl]methylidene]-5-methylpyrazol-3-one
PubChem CID127053181
Molecular FormulaC29H34FN5O3
Molecular Weight519.62 g/mol
Exact Mass519.26
IUPAC Name(4E)-2-(4-fluorophenyl)-4-[[1-[(2S)-2-hydroxy-3-(3-morpholin-4-ylpropylamino)propyl]indol-3-yl]methylidene]-5-methylpyrazol-3-one
SMILESCC1=NN(c2ccc(F)cc2)C(=O)/C1=C/c1cn(C[C@@H](O)CNCCCN2CCOCC2)c2ccccc12
InChIInChI=1S/C29H34FN5O3/c1-21-27(29(37)35(32-21)24-9-7-23(30)8-10-24)17-22-19-34(28-6-3-2-5-26(22)28)20-25(36)18-31-11-4-12-33-13-15-38-16-14-33/h2-3,5-10,17,19,25,31,36H,4,11-16,18,20H2,1H3/b27-17+/t25-/m0/s1
InChIKeyKRTPZCZIQPMZFF-YYYGAUAXSA-N
XLogP3.26
TPSA82.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.62
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4E)-2-(4-fluorophenyl)-4-[[1-[(2S)-2-hydroxy-3-(3-morpholin-4-ylpropylamino)propyl]indol-3-yl]methylidene]-5-methylpyrazol-3-one with MolForge

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Related Compounds

methyl 2-[[2-hydroxy-3-[3-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]indol-1-yl]propyl]amino]acetate
CID 4901171
(4E)-4-[[1-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropyl]indol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 98199847
4-[(4Z)-4-[[1-(4-methoxy-2-methyl-4-oxobutyl)indol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 71175181
(4E)-4-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 50872754
(4E)-2-(3-fluorophenyl)-5-methyl-4-[[1-(oxiran-2-ylmethyl)indol-3-yl]methylidene]pyrazol-3-one
CID 127053444
ethyl 1-[[3-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]indol-1-yl]methyl]piperidine-4-carboxylate
CID 4898008
(4E)-5-methyl-4-[[1-[(4-methylpiperazine-1,4-diium-1-yl)methyl]indol-3-yl]methylidene]-2-phenylpyrazol-3-one
CID 7316320
(4-fluorophenyl)-[1-(2-morpholin-4-ylethyl)indol-3-yl]methanone
CID 170857357
(4Z)-4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 126043733
(3S)-3-(1-ethylindol-3-yl)-3-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)propanamide
CID 93119934
(4E)-4-[(4-fluorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6537766
5-methyl-2-phenyl-4-[[1-[(2-pyridin-3-ylpiperidin-1-yl)methyl]indol-3-yl]methylidene]pyrazol-3-one
CID 4900102

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(4-fluorophenyl)-4-[[1-[(2S)-2-hydroxy-3-(3-morpholin-4-ylpropylamino)propyl]indol-3-yl]methylidene]-5-methylpyrazol-3-one?
The IUPAC name of (4E)-2-(4-fluorophenyl)-4-[[1-[(2S)-2-hydroxy-3-(3-morpholin-4-ylpropylamino)propyl]indol-3-yl]methylidene]-5-methylpyrazol-3-one (CID 127053181) is (4E)-2-(4-fluorophenyl)-4-[[1-[(2S)-2-hydroxy-3-(3-morpholin-4-ylpropylamino)propyl]indol-3-yl]methylidene]-5-methylpyrazol-3-one.
What is the SMILES notation for (4E)-2-(4-fluorophenyl)-4-[[1-[(2S)-2-hydroxy-3-(3-morpholin-4-ylpropylamino)propyl]indol-3-yl]methylidene]-5-methylpyrazol-3-one?
The canonical SMILES for (4E)-2-(4-fluorophenyl)-4-[[1-[(2S)-2-hydroxy-3-(3-morpholin-4-ylpropylamino)propyl]indol-3-yl]methylidene]-5-methylpyrazol-3-one is CC1=NN(c2ccc(F)cc2)C(=O)/C1=C/c1cn(C[C@@H](O)CNCCCN2CCOCC2)c2ccccc12.
What is the InChIKey of (4E)-2-(4-fluorophenyl)-4-[[1-[(2S)-2-hydroxy-3-(3-morpholin-4-ylpropylamino)propyl]indol-3-yl]methylidene]-5-methylpyrazol-3-one?
The InChIKey is KRTPZCZIQPMZFF-YYYGAUAXSA-N. The full InChI is InChI=1S/C29H34FN5O3/c1-21-27(29(37)35(32-21)24-9-7-23(30)8-10-24)17-22-19-34(28-6-3-2-5-26(22)28)20-25(36)18-31-11-4-12-33-13-15-38-16-14-33/h2-3,5-10,17,19,25,31,36H,4,11-16,18,20H2,1H3/b27-17+/t25-/m0/s1.
What are the key properties of (4E)-2-(4-fluorophenyl)-4-[[1-[(2S)-2-hydroxy-3-(3-morpholin-4-ylpropylamino)propyl]indol-3-yl]methylidene]-5-methylpyrazol-3-one?
(4E)-2-(4-fluorophenyl)-4-[[1-[(2S)-2-hydroxy-3-(3-morpholin-4-ylpropylamino)propyl]indol-3-yl]methylidene]-5-methylpyrazol-3-one has a molecular weight of 519.62 g/mol, XLogP of 3.26, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(4-fluorophenyl)-4-[[1-[(2S)-2-hydroxy-3-(3-morpholin-4-ylpropylamino)propyl]indol-3-yl]methylidene]-5-methylpyrazol-3-one is sourced from PubChem (CID 127053181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).