3-[(4-chlorophenyl)-phenylmethylidene]-1-[[3-(dihydroxymethyl)phenyl]methyl]indol-2-one

C29H22ClNO3 — CID 123897778

IUPAC3-[(4-chlorophenyl)-phenylmethylidene]-1-[[3-(dihydroxymethyl)phenyl]methyl]indol-2-one
SMILESO=C1C(=C(c2ccccc2)c2ccc(Cl)cc2)c2ccccc2N1Cc1cccc(C(O)O)c1
InChIInChI=1S/C29H22ClNO3/c30-23-15-13-21(14-16-23)26(20-8-2-1-3-9-20)27-24-11-4-5-12-25(24)31(28(27)32)18-19-7-6-10-22(17-19)29(33)34/h1-17,29,33-34H,18H2
InChIKeyCRXPMLFOSHQWLQ-UHFFFAOYSA-N
MW467.95 g/mol
LogP5.83
Rot. Bonds5

About 3-[(4-chlorophenyl)-phenylmethylidene]-1-[[3-(dihydroxymethyl)phenyl]methyl]indol-2-one

3-[(4-chlorophenyl)-phenylmethylidene]-1-[[3-(dihydroxymethyl)phenyl]methyl]indol-2-one (PubChem CID 123897778) has the molecular formula C29H22ClNO3 and a molecular weight of 467.95 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)-phenylmethylidene]-1-[[3-(dihydroxymethyl)phenyl]methyl]indol-2-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)-phenylmethylidene]-1-[[3-(dihydroxymethyl)phenyl]methyl]indol-2-one
PubChem CID123897778
Molecular FormulaC29H22ClNO3
Molecular Weight467.95 g/mol
Exact Mass467.13
IUPAC Name3-[(4-chlorophenyl)-phenylmethylidene]-1-[[3-(dihydroxymethyl)phenyl]methyl]indol-2-one
SMILESO=C1C(=C(c2ccccc2)c2ccc(Cl)cc2)c2ccccc2N1Cc1cccc(C(O)O)c1
InChIInChI=1S/C29H22ClNO3/c30-23-15-13-21(14-16-23)26(20-8-2-1-3-9-20)27-24-11-4-5-12-25(24)31(28(27)32)18-19-7-6-10-22(17-19)29(33)34/h1-17,29,33-34H,18H2
InChIKeyCRXPMLFOSHQWLQ-UHFFFAOYSA-N
XLogP5.83
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.95
LogP ≤ 55.83
H-Bond Donors ≤ 52
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

(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
1-[[3-[hydroxy(methoxy)methyl]phenyl]methyl]-3-[phenyl-[3-(trifluoromethyl)phenyl]methylidene]indol-2-one
CID 123536980
(3Z)-1-benzyl-3-[(4-methoxyphenyl)-phenylmethylidene]indol-2-one
CID 101359125
3-[(4-chlorophenyl)-phenylmethylidene]-1-[[4-(2-ethoxyethoxy)phenyl]methyl]indol-2-one
CID 123267133
3-[[(3E)-3-[[3,5-bis(trifluoromethyl)phenyl]-phenylmethylidene]-2-oxoindol-1-yl]methyl]benzoic acid
CID 51034211
methyl 3-[[3-[1-(4-chlorophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]benzoate
CID 67036257
methyl 2-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]benzoate
CID 67036239
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
1-benzyl-3-propan-2-ylideneindol-2-one
CID 86011493
3-[[(3E)-2-oxo-3-[phenyl-[2-(trifluoromethoxy)phenyl]methylidene]indol-1-yl]methyl]benzoic acid
CID 51035101

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)-phenylmethylidene]-1-[[3-(dihydroxymethyl)phenyl]methyl]indol-2-one?
The IUPAC name of 3-[(4-chlorophenyl)-phenylmethylidene]-1-[[3-(dihydroxymethyl)phenyl]methyl]indol-2-one (CID 123897778) is 3-[(4-chlorophenyl)-phenylmethylidene]-1-[[3-(dihydroxymethyl)phenyl]methyl]indol-2-one.
What is the SMILES notation for 3-[(4-chlorophenyl)-phenylmethylidene]-1-[[3-(dihydroxymethyl)phenyl]methyl]indol-2-one?
The canonical SMILES for 3-[(4-chlorophenyl)-phenylmethylidene]-1-[[3-(dihydroxymethyl)phenyl]methyl]indol-2-one is O=C1C(=C(c2ccccc2)c2ccc(Cl)cc2)c2ccccc2N1Cc1cccc(C(O)O)c1.
What is the InChIKey of 3-[(4-chlorophenyl)-phenylmethylidene]-1-[[3-(dihydroxymethyl)phenyl]methyl]indol-2-one?
The InChIKey is CRXPMLFOSHQWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClNO3/c30-23-15-13-21(14-16-23)26(20-8-2-1-3-9-20)27-24-11-4-5-12-25(24)31(28(27)32)18-19-7-6-10-22(17-19)29(33)34/h1-17,29,33-34H,18H2.
What are the key properties of 3-[(4-chlorophenyl)-phenylmethylidene]-1-[[3-(dihydroxymethyl)phenyl]methyl]indol-2-one?
3-[(4-chlorophenyl)-phenylmethylidene]-1-[[3-(dihydroxymethyl)phenyl]methyl]indol-2-one has a molecular weight of 467.95 g/mol, XLogP of 5.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)-phenylmethylidene]-1-[[3-(dihydroxymethyl)phenyl]methyl]indol-2-one is sourced from PubChem (CID 123897778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).