methyl 2-[[2-hydroxy-3-[3-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]indol-1-yl]propyl]amino]acetate

C25H26N4O4 — CID 4901171

IUPACmethyl 2-[[2-hydroxy-3-[3-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]indol-1-yl]propyl]amino]acetate
SMILESCOC(=O)CNCC(O)Cn1cc(C=C2C(=O)N(c3ccccc3)N=C2C)c2ccccc21
InChIInChI=1S/C25H26N4O4/c1-17-22(25(32)29(27-17)19-8-4-3-5-9-19)12-18-15-28(23-11-7-6-10-21(18)23)16-20(30)13-26-14-24(31)33-2/h3-12,15,20,26,30H,13-14,16H2,1-2H3
InChIKeyVJDQMPXGXYIPCR-UHFFFAOYSA-N
MW446.51 g/mol
LogP2.57
Rot. Bonds8

About methyl 2-[[2-hydroxy-3-[3-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]indol-1-yl]propyl]amino]acetate

methyl 2-[[2-hydroxy-3-[3-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]indol-1-yl]propyl]amino]acetate (PubChem CID 4901171) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is methyl 2-[[2-hydroxy-3-[3-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]indol-1-yl]propyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-hydroxy-3-[3-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]indol-1-yl]propyl]amino]acetate
PubChem CID4901171
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Namemethyl 2-[[2-hydroxy-3-[3-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]indol-1-yl]propyl]amino]acetate
SMILESCOC(=O)CNCC(O)Cn1cc(C=C2C(=O)N(c3ccccc3)N=C2C)c2ccccc21
InChIInChI=1S/C25H26N4O4/c1-17-22(25(32)29(27-17)19-8-4-3-5-9-19)12-18-15-28(23-11-7-6-10-21(18)23)16-20(30)13-26-14-24(31)33-2/h3-12,15,20,26,30H,13-14,16H2,1-2H3
InChIKeyVJDQMPXGXYIPCR-UHFFFAOYSA-N
XLogP2.57
TPSA96.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 52.57
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[[2-hydroxy-3-[3-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]indol-1-yl]propyl]amino]acetate with MolForge

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Related Compounds

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-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropyl]indol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 98199847
(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
(4E)-4-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 50872754
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
methyl 2-[4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate
CID 5348670
(4E)-5-methyl-4-(naphthalen-1-ylmethylidene)-2-phenylpyrazol-3-one
CID 6537378
5-methyl-4-(naphthalen-1-ylmethylidene)-2-phenylpyrazol-3-one
CID 695161
methyl 2-[3-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetate
CID 1357150
5-methyl-2-phenyl-4-[[1-[(2-pyridin-3-ylpiperidin-1-yl)methyl]indol-3-yl]methylidene]pyrazol-3-one
CID 4900102
(4E)-2-(3-fluorophenyl)-5-methyl-4-[[1-(oxiran-2-ylmethyl)indol-3-yl]methylidene]pyrazol-3-one
CID 127053444

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-hydroxy-3-[3-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]indol-1-yl]propyl]amino]acetate?
The IUPAC name of methyl 2-[[2-hydroxy-3-[3-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]indol-1-yl]propyl]amino]acetate (CID 4901171) is methyl 2-[[2-hydroxy-3-[3-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]indol-1-yl]propyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-hydroxy-3-[3-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]indol-1-yl]propyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-hydroxy-3-[3-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]indol-1-yl]propyl]amino]acetate is COC(=O)CNCC(O)Cn1cc(C=C2C(=O)N(c3ccccc3)N=C2C)c2ccccc21.
What is the InChIKey of methyl 2-[[2-hydroxy-3-[3-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]indol-1-yl]propyl]amino]acetate?
The InChIKey is VJDQMPXGXYIPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-17-22(25(32)29(27-17)19-8-4-3-5-9-19)12-18-15-28(23-11-7-6-10-21(18)23)16-20(30)13-26-14-24(31)33-2/h3-12,15,20,26,30H,13-14,16H2,1-2H3.
What are the key properties of methyl 2-[[2-hydroxy-3-[3-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]indol-1-yl]propyl]amino]acetate?
methyl 2-[[2-hydroxy-3-[3-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]indol-1-yl]propyl]amino]acetate has a molecular weight of 446.51 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-hydroxy-3-[3-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]indol-1-yl]propyl]amino]acetate is sourced from PubChem (CID 4901171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).