1-[[3-[hydroxy(methoxy)methyl]phenyl]methyl]-3-[phenyl-[3-(trifluoromethyl)phenyl]methylidene]indol-2-one

C31H24F3NO3 — CID 123536980

IUPAC1-[[3-[hydroxy(methoxy)methyl]phenyl]methyl]-3-[phenyl-[3-(trifluoromethyl)phenyl]methylidene]indol-2-one
SMILESCOC(O)c1cccc(CN2C(=O)C(=C(c3ccccc3)c3cccc(C(F)(F)F)c3)c3ccccc32)c1
InChIInChI=1S/C31H24F3NO3/c1-38-30(37)23-13-7-9-20(17-23)19-35-26-16-6-5-15-25(26)28(29(35)36)27(21-10-3-2-4-11-21)22-12-8-14-24(18-22)31(32,33)34/h2-18,30,37H,19H2,1H3
InChIKeyRYEJHBOJMXCSTL-UHFFFAOYSA-N
MW515.53 g/mol
LogP6.85
Rot. Bonds6

About 1-[[3-[hydroxy(methoxy)methyl]phenyl]methyl]-3-[phenyl-[3-(trifluoromethyl)phenyl]methylidene]indol-2-one

1-[[3-[hydroxy(methoxy)methyl]phenyl]methyl]-3-[phenyl-[3-(trifluoromethyl)phenyl]methylidene]indol-2-one (PubChem CID 123536980) has the molecular formula C31H24F3NO3 and a molecular weight of 515.53 g/mol. Its IUPAC name is 1-[[3-[hydroxy(methoxy)methyl]phenyl]methyl]-3-[phenyl-[3-(trifluoromethyl)phenyl]methylidene]indol-2-one.

Molecular Properties

Compound Name1-[[3-[hydroxy(methoxy)methyl]phenyl]methyl]-3-[phenyl-[3-(trifluoromethyl)phenyl]methylidene]indol-2-one
PubChem CID123536980
Molecular FormulaC31H24F3NO3
Molecular Weight515.53 g/mol
Exact Mass515.17
IUPAC Name1-[[3-[hydroxy(methoxy)methyl]phenyl]methyl]-3-[phenyl-[3-(trifluoromethyl)phenyl]methylidene]indol-2-one
SMILESCOC(O)c1cccc(CN2C(=O)C(=C(c3ccccc3)c3cccc(C(F)(F)F)c3)c3ccccc32)c1
InChIInChI=1S/C31H24F3NO3/c1-38-30(37)23-13-7-9-20(17-23)19-35-26-16-6-5-15-25(26)28(29(35)36)27(21-10-3-2-4-11-21)22-12-8-14-24(18-22)31(32,33)34/h2-18,30,37H,19H2,1H3
InChIKeyRYEJHBOJMXCSTL-UHFFFAOYSA-N
XLogP6.85
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.53
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-(trifluoromethyl)phenyl]methylidene]indol-1-yl]methyl]benzoate
CID 75601743
3-[(4-chlorophenyl)-phenylmethylidene]-1-[[3-(dihydroxymethyl)phenyl]methyl]indol-2-one
CID 123897778
(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 3-[[2-oxo-3-[phenyl-(4-sulfamoylphenyl)methylidene]indol-1-yl]methyl]benzoate
CID 76701304
methyl 3-[[3-(2-methyl-1-phenylpropylidene)-2-oxoindol-1-yl]methyl]benzoate
CID 75602563
methyl 3-[[3-(3,3-dimethyl-1-phenylbutylidene)-2-oxoindol-1-yl]methyl]benzoate
CID 75602092
1-benzyl-3-propan-2-ylideneindol-2-one
CID 86011493
(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-1-[(3,4,5-trihydroxyphenyl)methyl]indol-2-one
CID 51033994
3-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-6-fluoro-2-oxoindol-1-yl]methyl]benzoic acid
CID 51034207
(2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)-3,3,3-trifluoropropanoic acid
CID 175153636

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[hydroxy(methoxy)methyl]phenyl]methyl]-3-[phenyl-[3-(trifluoromethyl)phenyl]methylidene]indol-2-one?
The IUPAC name of 1-[[3-[hydroxy(methoxy)methyl]phenyl]methyl]-3-[phenyl-[3-(trifluoromethyl)phenyl]methylidene]indol-2-one (CID 123536980) is 1-[[3-[hydroxy(methoxy)methyl]phenyl]methyl]-3-[phenyl-[3-(trifluoromethyl)phenyl]methylidene]indol-2-one.
What is the SMILES notation for 1-[[3-[hydroxy(methoxy)methyl]phenyl]methyl]-3-[phenyl-[3-(trifluoromethyl)phenyl]methylidene]indol-2-one?
The canonical SMILES for 1-[[3-[hydroxy(methoxy)methyl]phenyl]methyl]-3-[phenyl-[3-(trifluoromethyl)phenyl]methylidene]indol-2-one is COC(O)c1cccc(CN2C(=O)C(=C(c3ccccc3)c3cccc(C(F)(F)F)c3)c3ccccc32)c1.
What is the InChIKey of 1-[[3-[hydroxy(methoxy)methyl]phenyl]methyl]-3-[phenyl-[3-(trifluoromethyl)phenyl]methylidene]indol-2-one?
The InChIKey is RYEJHBOJMXCSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F3NO3/c1-38-30(37)23-13-7-9-20(17-23)19-35-26-16-6-5-15-25(26)28(29(35)36)27(21-10-3-2-4-11-21)22-12-8-14-24(18-22)31(32,33)34/h2-18,30,37H,19H2,1H3.
What are the key properties of 1-[[3-[hydroxy(methoxy)methyl]phenyl]methyl]-3-[phenyl-[3-(trifluoromethyl)phenyl]methylidene]indol-2-one?
1-[[3-[hydroxy(methoxy)methyl]phenyl]methyl]-3-[phenyl-[3-(trifluoromethyl)phenyl]methylidene]indol-2-one has a molecular weight of 515.53 g/mol, XLogP of 6.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[hydroxy(methoxy)methyl]phenyl]methyl]-3-[phenyl-[3-(trifluoromethyl)phenyl]methylidene]indol-2-one is sourced from PubChem (CID 123536980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).