propan-2-yl 2-[3-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]indol-1-yl]acetate

C23H21N3O4 — CID 92517108

IUPACpropan-2-yl 2-[3-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]indol-1-yl]acetate
SMILESCC(C)OC(=O)Cn1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c2ccccc21
InChIInChI=1S/C23H21N3O4/c1-15(2)30-21(27)14-25-13-16(18-10-6-7-11-20(18)25)12-19-22(28)24-26(23(19)29)17-8-4-3-5-9-17/h3-13,15H,14H2,1-2H3,(H,24,28)/b19-12-
InChIKeyVVPPSTWLJMCWTO-UNOMPAQXSA-N
MW403.44 g/mol
LogP3.05
Rot. Bonds5

About propan-2-yl 2-[3-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]indol-1-yl]acetate

propan-2-yl 2-[3-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]indol-1-yl]acetate (PubChem CID 92517108) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is propan-2-yl 2-[3-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]indol-1-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[3-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]indol-1-yl]acetate
PubChem CID92517108
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Namepropan-2-yl 2-[3-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]indol-1-yl]acetate
SMILESCC(C)OC(=O)Cn1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c2ccccc21
InChIInChI=1S/C23H21N3O4/c1-15(2)30-21(27)14-25-13-16(18-10-6-7-11-20(18)25)12-19-22(28)24-26(23(19)29)17-8-4-3-5-9-17/h3-13,15H,14H2,1-2H3,(H,24,28)/b19-12-
InChIKeyVVPPSTWLJMCWTO-UNOMPAQXSA-N
XLogP3.05
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze propan-2-yl 2-[3-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]indol-1-yl]acetate with MolForge

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Related Compounds

(4Z)-4-[[1-(2-methyl-3-phenoxypropyl)indol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione;hydrochloride
CID 163325901
2-[3-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]indol-1-yl]-N-(2-fluorophenyl)acetamide
CID 5000096
4-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 1190981
methyl 2-[3-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetate
CID 1357150
4-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 1214195
propan-2-yl 2-[3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate
CID 73462808
propan-2-yl 2-[4-[3-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]acetate
CID 5129480
methyl 2-[3-[[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
CID 3142401
1-(3-chloro-4-methylphenyl)-4-[(1-ethylindol-3-yl)methylidene]pyrazolidine-3,5-dione
CID 71835116
(4Z)-1-(3-chloro-4-methylphenyl)-4-[(1-ethylindol-3-yl)methylidene]pyrazolidine-3,5-dione
CID 40526891
ethyl 2-[3-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
CID 3890146
propan-2-yl 2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]acetate
CID 124551368

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[3-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]indol-1-yl]acetate?
The IUPAC name of propan-2-yl 2-[3-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]indol-1-yl]acetate (CID 92517108) is propan-2-yl 2-[3-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]indol-1-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[3-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]indol-1-yl]acetate?
The canonical SMILES for propan-2-yl 2-[3-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]indol-1-yl]acetate is CC(C)OC(=O)Cn1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c2ccccc21.
What is the InChIKey of propan-2-yl 2-[3-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]indol-1-yl]acetate?
The InChIKey is VVPPSTWLJMCWTO-UNOMPAQXSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-15(2)30-21(27)14-25-13-16(18-10-6-7-11-20(18)25)12-19-22(28)24-26(23(19)29)17-8-4-3-5-9-17/h3-13,15H,14H2,1-2H3,(H,24,28)/b19-12-.
What are the key properties of propan-2-yl 2-[3-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]indol-1-yl]acetate?
propan-2-yl 2-[3-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]indol-1-yl]acetate has a molecular weight of 403.44 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[3-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]indol-1-yl]acetate is sourced from PubChem (CID 92517108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).