3-[[(3E)-2-oxo-3-[phenyl-[2-(trifluoromethoxy)phenyl]methylidene]indol-1-yl]methyl]benzoic acid

C30H20F3NO4 — CID 51035101

IUPAC3-[[(3E)-2-oxo-3-[phenyl-[2-(trifluoromethoxy)phenyl]methylidene]indol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2C(=O)/C(=C(\c3ccccc3)c3ccccc3OC(F)(F)F)c3ccccc32)c1
InChIInChI=1S/C30H20F3NO4/c31-30(32,33)38-25-16-7-5-14-23(25)26(20-10-2-1-3-11-20)27-22-13-4-6-15-24(22)34(28(27)35)18-19-9-8-12-21(17-19)29(36)37/h1-17H,18H2,(H,36,37)/b27-26+
InChIKeyICINAXKSSWVRFJ-CYYJNZCTSA-N
MW515.49 g/mol
LogP6.79
Rot. Bonds6

About 3-[[(3E)-2-oxo-3-[phenyl-[2-(trifluoromethoxy)phenyl]methylidene]indol-1-yl]methyl]benzoic acid

3-[[(3E)-2-oxo-3-[phenyl-[2-(trifluoromethoxy)phenyl]methylidene]indol-1-yl]methyl]benzoic acid (PubChem CID 51035101) has the molecular formula C30H20F3NO4 and a molecular weight of 515.49 g/mol. Its IUPAC name is 3-[[(3E)-2-oxo-3-[phenyl-[2-(trifluoromethoxy)phenyl]methylidene]indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(3E)-2-oxo-3-[phenyl-[2-(trifluoromethoxy)phenyl]methylidene]indol-1-yl]methyl]benzoic acid
PubChem CID51035101
Molecular FormulaC30H20F3NO4
Molecular Weight515.49 g/mol
Exact Mass515.13
IUPAC Name3-[[(3E)-2-oxo-3-[phenyl-[2-(trifluoromethoxy)phenyl]methylidene]indol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2C(=O)/C(=C(\c3ccccc3)c3ccccc3OC(F)(F)F)c3ccccc32)c1
InChIInChI=1S/C30H20F3NO4/c31-30(32,33)38-25-16-7-5-14-23(25)26(20-10-2-1-3-11-20)27-22-13-4-6-15-24(22)34(28(27)35)18-19-9-8-12-21(17-19)29(36)37/h1-17H,18H2,(H,36,37)/b27-26+
InChIKeyICINAXKSSWVRFJ-CYYJNZCTSA-N
XLogP6.79
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.49
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[(3E)-2-oxo-3-[phenyl-[2-(trifluoromethoxy)phenyl]methylidene]indol-1-yl]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(trifluoromethyl)phenyl]methylidene]indol-1-yl]methyl]benzoate
CID 75601743
3-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-6-fluoro-2-oxoindol-1-yl]methyl]benzoic acid
CID 51034207
1-[[3-[hydroxy(methoxy)methyl]phenyl]methyl]-3-[phenyl-[3-(trifluoromethyl)phenyl]methylidene]indol-2-one
CID 123536980
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
(3Z)-1-benzyl-3-[(4-methoxyphenyl)-phenylmethylidene]indol-2-one
CID 101359125
(2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)-3,3,3-trifluoropropanoic acid
CID 175153636
methyl 3-[[3-(2-methyl-1-phenylpropylidene)-2-oxoindol-1-yl]methyl]benzoate
CID 75602563
3-[(4-chlorophenyl)-phenylmethylidene]-1-[[3-(dihydroxymethyl)phenyl]methyl]indol-2-one
CID 123897778
(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-1-[(3,4,5-trihydroxyphenyl)methyl]indol-2-one
CID 51033994
methyl 3-[[3-(4-methyl-1-phenylpentylidene)-2-oxoindol-1-yl]methyl]benzoate
CID 75602058

Frequently Asked Questions

What is the IUPAC name of 3-[[(3E)-2-oxo-3-[phenyl-[2-(trifluoromethoxy)phenyl]methylidene]indol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[(3E)-2-oxo-3-[phenyl-[2-(trifluoromethoxy)phenyl]methylidene]indol-1-yl]methyl]benzoic acid (CID 51035101) is 3-[[(3E)-2-oxo-3-[phenyl-[2-(trifluoromethoxy)phenyl]methylidene]indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[(3E)-2-oxo-3-[phenyl-[2-(trifluoromethoxy)phenyl]methylidene]indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[(3E)-2-oxo-3-[phenyl-[2-(trifluoromethoxy)phenyl]methylidene]indol-1-yl]methyl]benzoic acid is O=C(O)c1cccc(CN2C(=O)/C(=C(\c3ccccc3)c3ccccc3OC(F)(F)F)c3ccccc32)c1.
What is the InChIKey of 3-[[(3E)-2-oxo-3-[phenyl-[2-(trifluoromethoxy)phenyl]methylidene]indol-1-yl]methyl]benzoic acid?
The InChIKey is ICINAXKSSWVRFJ-CYYJNZCTSA-N. The full InChI is InChI=1S/C30H20F3NO4/c31-30(32,33)38-25-16-7-5-14-23(25)26(20-10-2-1-3-11-20)27-22-13-4-6-15-24(22)34(28(27)35)18-19-9-8-12-21(17-19)29(36)37/h1-17H,18H2,(H,36,37)/b27-26+.
What are the key properties of 3-[[(3E)-2-oxo-3-[phenyl-[2-(trifluoromethoxy)phenyl]methylidene]indol-1-yl]methyl]benzoic acid?
3-[[(3E)-2-oxo-3-[phenyl-[2-(trifluoromethoxy)phenyl]methylidene]indol-1-yl]methyl]benzoic acid has a molecular weight of 515.49 g/mol, XLogP of 6.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3E)-2-oxo-3-[phenyl-[2-(trifluoromethoxy)phenyl]methylidene]indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 51035101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).