methyl 3-[[3-[1-(4-chlorophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]benzoate

C27H24ClNO3 — CID 67036257

IUPACmethyl 3-[[3-[1-(4-chlorophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2C(=O)C(=C(c3ccc(Cl)cc3)C(C)C)c3ccccc32)c1
InChIInChI=1S/C27H24ClNO3/c1-17(2)24(19-11-13-21(28)14-12-19)25-22-9-4-5-10-23(22)29(26(25)30)16-18-7-6-8-20(15-18)27(31)32-3/h4-15,17H,16H2,1-3H3
InChIKeySNSVNVQFYSGLDX-UHFFFAOYSA-N
MW445.95 g/mol
LogP6.24
Rot. Bonds5

About methyl 3-[[3-[1-(4-chlorophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]benzoate

methyl 3-[[3-[1-(4-chlorophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]benzoate (PubChem CID 67036257) has the molecular formula C27H24ClNO3 and a molecular weight of 445.95 g/mol. Its IUPAC name is methyl 3-[[3-[1-(4-chlorophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-[1-(4-chlorophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]benzoate
PubChem CID67036257
Molecular FormulaC27H24ClNO3
Molecular Weight445.95 g/mol
Exact Mass445.14
IUPAC Namemethyl 3-[[3-[1-(4-chlorophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2C(=O)C(=C(c3ccc(Cl)cc3)C(C)C)c3ccccc32)c1
InChIInChI=1S/C27H24ClNO3/c1-17(2)24(19-11-13-21(28)14-12-19)25-22-9-4-5-10-23(22)29(26(25)30)16-18-7-6-8-20(15-18)27(31)32-3/h4-15,17H,16H2,1-3H3
InChIKeySNSVNVQFYSGLDX-UHFFFAOYSA-N
XLogP6.24
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.95
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[3-(2-methyl-1-phenylpropylidene)-2-oxoindol-1-yl]methyl]benzoate
CID 75602563
methyl 3-[[3-(4-methyl-1-phenylpentylidene)-2-oxoindol-1-yl]methyl]benzoate
CID 75602058
methyl 3-[[3-(3,3-dimethyl-1-phenylbutylidene)-2-oxoindol-1-yl]methyl]benzoate
CID 75602092
methyl 3-[[2-oxo-3-[phenyl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-yl]methyl]benzoate
CID 75601743
3-[[5-chloro-3-[2-methyl-1-[4-(trifluoromethyl)phenyl]propylidene]-2-oxoindol-1-yl]methyl]benzoic acid
CID 75596816
methyl 3-[[2-oxo-3-[phenyl-(4-sulfamoylphenyl)methylidene]indol-1-yl]methyl]benzoate
CID 76701304
methyl 2-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]benzoate
CID 67036239
3-[(4-chlorophenyl)-phenylmethylidene]-1-[[3-(dihydroxymethyl)phenyl]methyl]indol-2-one
CID 123897778
methyl (11S)-5-[(4-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 92695017
methyl 4-[(1-benzyl-2-oxoindol-3-ylidene)amino]benzoate
CID 23826464
[2-(4-chlorophenyl)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 2682381
(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-1-[(3,4,5-trihydroxyphenyl)methyl]indol-2-one
CID 51033994

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[1-(4-chlorophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[3-[1-(4-chlorophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]benzoate (CID 67036257) is methyl 3-[[3-[1-(4-chlorophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[3-[1-(4-chlorophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[3-[1-(4-chlorophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]benzoate is COC(=O)c1cccc(CN2C(=O)C(=C(c3ccc(Cl)cc3)C(C)C)c3ccccc32)c1.
What is the InChIKey of methyl 3-[[3-[1-(4-chlorophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]benzoate?
The InChIKey is SNSVNVQFYSGLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClNO3/c1-17(2)24(19-11-13-21(28)14-12-19)25-22-9-4-5-10-23(22)29(26(25)30)16-18-7-6-8-20(15-18)27(31)32-3/h4-15,17H,16H2,1-3H3.
What are the key properties of methyl 3-[[3-[1-(4-chlorophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]benzoate?
methyl 3-[[3-[1-(4-chlorophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]benzoate has a molecular weight of 445.95 g/mol, XLogP of 6.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-[1-(4-chlorophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]benzoate is sourced from PubChem (CID 67036257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).