methyl 3-[[2-oxo-3-[phenyl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-yl]methyl]benzoate

C31H22F3NO3 — CID 75601743

IUPACmethyl 3-[[2-oxo-3-[phenyl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2C(=O)C(=C(c3ccccc3)c3ccc(C(F)(F)F)cc3)c3ccccc32)c1
InChIInChI=1S/C31H22F3NO3/c1-38-30(37)23-11-7-8-20(18-23)19-35-26-13-6-5-12-25(26)28(29(35)36)27(21-9-3-2-4-10-21)22-14-16-24(17-15-22)31(32,33)34/h2-18H,19H2,1H3
InChIKeyXPTPUMBILUOBND-UHFFFAOYSA-N
MW513.52 g/mol
LogP7.00
Rot. Bonds5

About methyl 3-[[2-oxo-3-[phenyl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-yl]methyl]benzoate

methyl 3-[[2-oxo-3-[phenyl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-yl]methyl]benzoate (PubChem CID 75601743) has the molecular formula C31H22F3NO3 and a molecular weight of 513.52 g/mol. Its IUPAC name is methyl 3-[[2-oxo-3-[phenyl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-oxo-3-[phenyl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-yl]methyl]benzoate
PubChem CID75601743
Molecular FormulaC31H22F3NO3
Molecular Weight513.52 g/mol
Exact Mass513.16
IUPAC Namemethyl 3-[[2-oxo-3-[phenyl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2C(=O)C(=C(c3ccccc3)c3ccc(C(F)(F)F)cc3)c3ccccc32)c1
InChIInChI=1S/C31H22F3NO3/c1-38-30(37)23-11-7-8-20(18-23)19-35-26-13-6-5-12-25(26)28(29(35)36)27(21-9-3-2-4-10-21)22-14-16-24(17-15-22)31(32,33)34/h2-18H,19H2,1H3
InChIKeyXPTPUMBILUOBND-UHFFFAOYSA-N
XLogP7.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.52
LogP ≤ 57.00
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

3-[[(3E)-3-[[3,5-bis(trifluoromethyl)phenyl]-phenylmethylidene]-2-oxoindol-1-yl]methyl]benzoic acid
CID 51034211
methyl 3-[[2-oxo-3-[phenyl-(4-sulfamoylphenyl)methylidene]indol-1-yl]methyl]benzoate
CID 76701304
methyl 3-[[3-(3,3-dimethyl-1-phenylbutylidene)-2-oxoindol-1-yl]methyl]benzoate
CID 75602092
methyl 3-[[3-(2-methyl-1-phenylpropylidene)-2-oxoindol-1-yl]methyl]benzoate
CID 75602563
1-[[3-[hydroxy(methoxy)methyl]phenyl]methyl]-3-[phenyl-[3-(trifluoromethyl)phenyl]methylidene]indol-2-one
CID 123536980
methyl 3-[[3-(4-methyl-1-phenylpentylidene)-2-oxoindol-1-yl]methyl]benzoate
CID 75602058
methyl 3-[[3-[1-(4-chlorophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]benzoate
CID 67036257
(3Z)-1-benzyl-3-[(4-methoxyphenyl)-phenylmethylidene]indol-2-one
CID 101359125
3-[[(3E)-2-oxo-3-[phenyl-[2-(trifluoromethoxy)phenyl]methylidene]indol-1-yl]methyl]benzoic acid
CID 51035101
methyl 2-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]benzoate
CID 67036239
3-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-6-fluoro-2-oxoindol-1-yl]methyl]benzoic acid
CID 51034207
3-[[5-chloro-3-[2-methyl-1-[4-(trifluoromethyl)phenyl]propylidene]-2-oxoindol-1-yl]methyl]benzoic acid
CID 75596816

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-oxo-3-[phenyl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[2-oxo-3-[phenyl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-yl]methyl]benzoate (CID 75601743) is methyl 3-[[2-oxo-3-[phenyl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[2-oxo-3-[phenyl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[2-oxo-3-[phenyl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-yl]methyl]benzoate is COC(=O)c1cccc(CN2C(=O)C(=C(c3ccccc3)c3ccc(C(F)(F)F)cc3)c3ccccc32)c1.
What is the InChIKey of methyl 3-[[2-oxo-3-[phenyl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-yl]methyl]benzoate?
The InChIKey is XPTPUMBILUOBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F3NO3/c1-38-30(37)23-11-7-8-20(18-23)19-35-26-13-6-5-12-25(26)28(29(35)36)27(21-9-3-2-4-10-21)22-14-16-24(17-15-22)31(32,33)34/h2-18H,19H2,1H3.
What are the key properties of methyl 3-[[2-oxo-3-[phenyl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-yl]methyl]benzoate?
methyl 3-[[2-oxo-3-[phenyl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-yl]methyl]benzoate has a molecular weight of 513.52 g/mol, XLogP of 7.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-oxo-3-[phenyl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-yl]methyl]benzoate is sourced from PubChem (CID 75601743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).