methyl 3-[[3-(2-methyl-1-phenylpropylidene)-2-oxoindol-1-yl]methyl]benzoate

C27H25NO3 — CID 75602563

IUPACmethyl 3-[[3-(2-methyl-1-phenylpropylidene)-2-oxoindol-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2C(=O)C(=C(c3ccccc3)C(C)C)c3ccccc32)c1
InChIInChI=1S/C27H25NO3/c1-18(2)24(20-11-5-4-6-12-20)25-22-14-7-8-15-23(22)28(26(25)29)17-19-10-9-13-21(16-19)27(30)31-3/h4-16,18H,17H2,1-3H3
InChIKeyGQLHDAUYLREMAI-UHFFFAOYSA-N
MW411.50 g/mol
LogP5.59
Rot. Bonds5

About methyl 3-[[3-(2-methyl-1-phenylpropylidene)-2-oxoindol-1-yl]methyl]benzoate

methyl 3-[[3-(2-methyl-1-phenylpropylidene)-2-oxoindol-1-yl]methyl]benzoate (PubChem CID 75602563) has the molecular formula C27H25NO3 and a molecular weight of 411.50 g/mol. Its IUPAC name is methyl 3-[[3-(2-methyl-1-phenylpropylidene)-2-oxoindol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(2-methyl-1-phenylpropylidene)-2-oxoindol-1-yl]methyl]benzoate
PubChem CID75602563
Molecular FormulaC27H25NO3
Molecular Weight411.50 g/mol
Exact Mass411.18
IUPAC Namemethyl 3-[[3-(2-methyl-1-phenylpropylidene)-2-oxoindol-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2C(=O)C(=C(c3ccccc3)C(C)C)c3ccccc32)c1
InChIInChI=1S/C27H25NO3/c1-18(2)24(20-11-5-4-6-12-20)25-22-14-7-8-15-23(22)28(26(25)29)17-19-10-9-13-21(16-19)27(30)31-3/h4-16,18H,17H2,1-3H3
InChIKeyGQLHDAUYLREMAI-UHFFFAOYSA-N
XLogP5.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 55.59
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-[1-(4-chlorophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]benzoate
CID 67036257
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
methyl 3-[[2-oxo-3-[phenyl-(4-sulfamoylphenyl)methylidene]indol-1-yl]methyl]benzoate
CID 76701304
3-[[5-chloro-3-[2-methyl-1-[4-(trifluoromethyl)phenyl]propylidene]-2-oxoindol-1-yl]methyl]benzoic acid
CID 75596816
methyl 3-(phenoxazin-10-ylmethyl)benzoate
CID 19024789
methyl 4-[(1-benzyl-2-oxoindol-3-ylidene)amino]benzoate
CID 23826464
1-benzyl-3-propan-2-ylideneindol-2-one
CID 86011493
(3Z)-1-benzyl-3-[(4-methoxyphenyl)-phenylmethylidene]indol-2-one
CID 101359125
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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(2-methyl-1-phenylpropylidene)-2-oxoindol-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[3-(2-methyl-1-phenylpropylidene)-2-oxoindol-1-yl]methyl]benzoate (CID 75602563) is methyl 3-[[3-(2-methyl-1-phenylpropylidene)-2-oxoindol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[3-(2-methyl-1-phenylpropylidene)-2-oxoindol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[3-(2-methyl-1-phenylpropylidene)-2-oxoindol-1-yl]methyl]benzoate is COC(=O)c1cccc(CN2C(=O)C(=C(c3ccccc3)C(C)C)c3ccccc32)c1.
What is the InChIKey of methyl 3-[[3-(2-methyl-1-phenylpropylidene)-2-oxoindol-1-yl]methyl]benzoate?
The InChIKey is GQLHDAUYLREMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO3/c1-18(2)24(20-11-5-4-6-12-20)25-22-14-7-8-15-23(22)28(26(25)29)17-19-10-9-13-21(16-19)27(30)31-3/h4-16,18H,17H2,1-3H3.
What are the key properties of methyl 3-[[3-(2-methyl-1-phenylpropylidene)-2-oxoindol-1-yl]methyl]benzoate?
methyl 3-[[3-(2-methyl-1-phenylpropylidene)-2-oxoindol-1-yl]methyl]benzoate has a molecular weight of 411.50 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(2-methyl-1-phenylpropylidene)-2-oxoindol-1-yl]methyl]benzoate is sourced from PubChem (CID 75602563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).