methyl 3-[[3-(3,3-dimethyl-1-phenylbutylidene)-2-oxoindol-1-yl]methyl]benzoate

C29H29NO3 — CID 75602092

IUPACmethyl 3-[[3-(3,3-dimethyl-1-phenylbutylidene)-2-oxoindol-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2C(=O)C(=C(CC(C)(C)C)c3ccccc3)c3ccccc32)c1
InChIInChI=1S/C29H29NO3/c1-29(2,3)18-24(21-12-6-5-7-13-21)26-23-15-8-9-16-25(23)30(27(26)31)19-20-11-10-14-22(17-20)28(32)33-4/h5-17H,18-19H2,1-4H3
InChIKeyPGCXKUWJJJQDFO-UHFFFAOYSA-N
MW439.56 g/mol
LogP6.37
Rot. Bonds5

About methyl 3-[[3-(3,3-dimethyl-1-phenylbutylidene)-2-oxoindol-1-yl]methyl]benzoate

methyl 3-[[3-(3,3-dimethyl-1-phenylbutylidene)-2-oxoindol-1-yl]methyl]benzoate (PubChem CID 75602092) has the molecular formula C29H29NO3 and a molecular weight of 439.56 g/mol. Its IUPAC name is methyl 3-[[3-(3,3-dimethyl-1-phenylbutylidene)-2-oxoindol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(3,3-dimethyl-1-phenylbutylidene)-2-oxoindol-1-yl]methyl]benzoate
PubChem CID75602092
Molecular FormulaC29H29NO3
Molecular Weight439.56 g/mol
Exact Mass439.21
IUPAC Namemethyl 3-[[3-(3,3-dimethyl-1-phenylbutylidene)-2-oxoindol-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2C(=O)C(=C(CC(C)(C)C)c3ccccc3)c3ccccc32)c1
InChIInChI=1S/C29H29NO3/c1-29(2,3)18-24(21-12-6-5-7-13-21)26-23-15-8-9-16-25(23)30(27(26)31)19-20-11-10-14-22(17-20)28(32)33-4/h5-17H,18-19H2,1-4H3
InChIKeyPGCXKUWJJJQDFO-UHFFFAOYSA-N
XLogP6.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 56.37
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-(4-methyl-1-phenylpentylidene)-2-oxoindol-1-yl]methyl]benzoate
CID 75602058
methyl 3-[[3-(2-methyl-1-phenylpropylidene)-2-oxoindol-1-yl]methyl]benzoate
CID 75602563
methyl 3-[[2-oxo-3-[phenyl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-yl]methyl]benzoate
CID 75601743
methyl 3-[[2-oxo-3-[phenyl-(4-sulfamoylphenyl)methylidene]indol-1-yl]methyl]benzoate
CID 76701304
methyl 3-[[3-[1-(4-chlorophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]benzoate
CID 67036257
methyl 3-(phenoxazin-10-ylmethyl)benzoate
CID 19024789
3-[[(3E)-3-[[3,5-bis(trifluoromethyl)phenyl]-phenylmethylidene]-2-oxoindol-1-yl]methyl]benzoic acid
CID 51034211
3-[(2,3-dioxoindol-1-yl)methyl]-N-hydroxybenzamide
CID 155669331
3-[[(3E)-2-oxo-3-[phenyl-[2-(trifluoromethoxy)phenyl]methylidene]indol-1-yl]methyl]benzoic acid
CID 51035101
1-benzyl-3-propan-2-ylideneindol-2-one
CID 86011493
(3Z)-1-benzyl-3-[(4-methoxyphenyl)-phenylmethylidene]indol-2-one
CID 101359125
[2-(tert-butylamino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 2682335

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(3,3-dimethyl-1-phenylbutylidene)-2-oxoindol-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[3-(3,3-dimethyl-1-phenylbutylidene)-2-oxoindol-1-yl]methyl]benzoate (CID 75602092) is methyl 3-[[3-(3,3-dimethyl-1-phenylbutylidene)-2-oxoindol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[3-(3,3-dimethyl-1-phenylbutylidene)-2-oxoindol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[3-(3,3-dimethyl-1-phenylbutylidene)-2-oxoindol-1-yl]methyl]benzoate is COC(=O)c1cccc(CN2C(=O)C(=C(CC(C)(C)C)c3ccccc3)c3ccccc32)c1.
What is the InChIKey of methyl 3-[[3-(3,3-dimethyl-1-phenylbutylidene)-2-oxoindol-1-yl]methyl]benzoate?
The InChIKey is PGCXKUWJJJQDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO3/c1-29(2,3)18-24(21-12-6-5-7-13-21)26-23-15-8-9-16-25(23)30(27(26)31)19-20-11-10-14-22(17-20)28(32)33-4/h5-17H,18-19H2,1-4H3.
What are the key properties of methyl 3-[[3-(3,3-dimethyl-1-phenylbutylidene)-2-oxoindol-1-yl]methyl]benzoate?
methyl 3-[[3-(3,3-dimethyl-1-phenylbutylidene)-2-oxoindol-1-yl]methyl]benzoate has a molecular weight of 439.56 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(3,3-dimethyl-1-phenylbutylidene)-2-oxoindol-1-yl]methyl]benzoate is sourced from PubChem (CID 75602092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).