ethyl 1-[[3-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]indol-1-yl]methyl]piperidine-4-carboxylate

C28H30N4O3 — CID 4898008

IUPACethyl 1-[[3-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]indol-1-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cn2cc(C=C3C(=O)N(c4ccccc4)N=C3C)c3ccccc32)CC1
InChIInChI=1S/C28H30N4O3/c1-3-35-28(34)21-13-15-30(16-14-21)19-31-18-22(24-11-7-8-12-26(24)31)17-25-20(2)29-32(27(25)33)23-9-5-4-6-10-23/h4-12,17-18,21H,3,13-16,19H2,1-2H3
InChIKeyKJYLWEXRUZEAIR-UHFFFAOYSA-N
MW470.57 g/mol
LogP4.68
Rot. Bonds6

About ethyl 1-[[3-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]indol-1-yl]methyl]piperidine-4-carboxylate

ethyl 1-[[3-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]indol-1-yl]methyl]piperidine-4-carboxylate (PubChem CID 4898008) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is ethyl 1-[[3-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]indol-1-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[3-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]indol-1-yl]methyl]piperidine-4-carboxylate
PubChem CID4898008
Molecular FormulaC28H30N4O3
Molecular Weight470.57 g/mol
Exact Mass470.23
IUPAC Nameethyl 1-[[3-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]indol-1-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cn2cc(C=C3C(=O)N(c4ccccc4)N=C3C)c3ccccc32)CC1
InChIInChI=1S/C28H30N4O3/c1-3-35-28(34)21-13-15-30(16-14-21)19-31-18-22(24-11-7-8-12-26(24)31)17-25-20(2)29-32(27(25)33)23-9-5-4-6-10-23/h4-12,17-18,21H,3,13-16,19H2,1-2H3
InChIKeyKJYLWEXRUZEAIR-UHFFFAOYSA-N
XLogP4.68
TPSA67.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 1-[[3-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]indol-1-yl]methyl]piperidine-4-carboxylate with MolForge

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Related Compounds

(4E)-5-methyl-4-[[1-[(4-methylpiperazine-1,4-diium-1-yl)methyl]indol-3-yl]methylidene]-2-phenylpyrazol-3-one
CID 7316320
5-methyl-2-phenyl-4-[[1-[(2-pyridin-3-ylpiperidin-1-yl)methyl]indol-3-yl]methylidene]pyrazol-3-one
CID 4900102
(4E)-4-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 50872754
methyl 2-[[2-hydroxy-3-[3-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]indol-1-yl]propyl]amino]acetate
CID 4901171
ethyl 1-[(4-oxocinnolin-1-yl)methyl]piperidine-4-carboxylate
CID 9281949
(4E)-4-[[1-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropyl]indol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 98199847
(4E)-2-(3-fluorophenyl)-5-methyl-4-[[1-(oxiran-2-ylmethyl)indol-3-yl]methylidene]pyrazol-3-one
CID 127053444
(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
(4Z)-5-methyl-4-[(3-naphthalen-1-yl-1-phenylpyrazol-4-yl)methylidene]-2-phenylpyrazol-3-one
CID 6197081
3-[(4E)-4-[(5-chloro-2-ethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5441780
(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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[3-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]indol-1-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[3-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]indol-1-yl]methyl]piperidine-4-carboxylate (CID 4898008) is ethyl 1-[[3-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]indol-1-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[3-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]indol-1-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[3-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]indol-1-yl]methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(Cn2cc(C=C3C(=O)N(c4ccccc4)N=C3C)c3ccccc32)CC1.
What is the InChIKey of ethyl 1-[[3-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]indol-1-yl]methyl]piperidine-4-carboxylate?
The InChIKey is KJYLWEXRUZEAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-3-35-28(34)21-13-15-30(16-14-21)19-31-18-22(24-11-7-8-12-26(24)31)17-25-20(2)29-32(27(25)33)23-9-5-4-6-10-23/h4-12,17-18,21H,3,13-16,19H2,1-2H3.
What are the key properties of ethyl 1-[[3-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]indol-1-yl]methyl]piperidine-4-carboxylate?
ethyl 1-[[3-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]indol-1-yl]methyl]piperidine-4-carboxylate has a molecular weight of 470.57 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[3-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]indol-1-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 4898008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).