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

C32H28ClNO3 — CID 123267133

IUPAC3-[(4-chlorophenyl)-phenylmethylidene]-1-[[4-(2-ethoxyethoxy)phenyl]methyl]indol-2-one
SMILESCCOCCOc1ccc(CN2C(=O)C(=C(c3ccccc3)c3ccc(Cl)cc3)c3ccccc32)cc1
InChIInChI=1S/C32H28ClNO3/c1-2-36-20-21-37-27-18-12-23(13-19-27)22-34-29-11-7-6-10-28(29)31(32(34)35)30(24-8-4-3-5-9-24)25-14-16-26(33)17-15-25/h3-19H,2,20-22H2,1H3
InChIKeyGFOLGDKRPCHBRW-UHFFFAOYSA-N
MW510.03 g/mol
LogP7.26
Rot. Bonds9

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

3-[(4-chlorophenyl)-phenylmethylidene]-1-[[4-(2-ethoxyethoxy)phenyl]methyl]indol-2-one (PubChem CID 123267133) has the molecular formula C32H28ClNO3 and a molecular weight of 510.03 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)-phenylmethylidene]-1-[[4-(2-ethoxyethoxy)phenyl]methyl]indol-2-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)-phenylmethylidene]-1-[[4-(2-ethoxyethoxy)phenyl]methyl]indol-2-one
PubChem CID123267133
Molecular FormulaC32H28ClNO3
Molecular Weight510.03 g/mol
Exact Mass509.18
IUPAC Name3-[(4-chlorophenyl)-phenylmethylidene]-1-[[4-(2-ethoxyethoxy)phenyl]methyl]indol-2-one
SMILESCCOCCOc1ccc(CN2C(=O)C(=C(c3ccccc3)c3ccc(Cl)cc3)c3ccccc32)cc1
InChIInChI=1S/C32H28ClNO3/c1-2-36-20-21-37-27-18-12-23(13-19-27)22-34-29-11-7-6-10-28(29)31(32(34)35)30(24-8-4-3-5-9-24)25-14-16-26(33)17-15-25/h3-19H,2,20-22H2,1H3
InChIKeyGFOLGDKRPCHBRW-UHFFFAOYSA-N
XLogP7.26
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.03
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-1-benzyl-3-[(4-methoxyphenyl)-phenylmethylidene]indol-2-one
CID 101359125
(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-1-[(3,4,5-trihydroxyphenyl)methyl]indol-2-one
CID 51033994
3-[(4-chlorophenyl)-phenylmethylidene]-1-[[3-(dihydroxymethyl)phenyl]methyl]indol-2-one
CID 123897778
methyl 2-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]benzoate
CID 67036239
methyl 2-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]-1,3-thiazole-4-carboxylate
CID 67036301
1-benzyl-3-propan-2-ylideneindol-2-one
CID 86011493
3-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-6-fluoro-2-oxoindol-1-yl]methyl]benzoic acid
CID 51034207
5-chloro-1-[(4-propoxyphenyl)methyl]indole-2,3-dione
CID 9191121
methyl 3-[[2-oxo-3-[phenyl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-yl]methyl]benzoate
CID 75601743
methyl 3-[[3-[1-(4-chlorophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]benzoate
CID 67036257
methyl 3-[[2-oxo-3-[phenyl-(4-sulfamoylphenyl)methylidene]indol-1-yl]methyl]benzoate
CID 76701304
2-ethoxyethyl 5-[(4-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 50799545

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)-phenylmethylidene]-1-[[4-(2-ethoxyethoxy)phenyl]methyl]indol-2-one?
The IUPAC name of 3-[(4-chlorophenyl)-phenylmethylidene]-1-[[4-(2-ethoxyethoxy)phenyl]methyl]indol-2-one (CID 123267133) is 3-[(4-chlorophenyl)-phenylmethylidene]-1-[[4-(2-ethoxyethoxy)phenyl]methyl]indol-2-one.
What is the SMILES notation for 3-[(4-chlorophenyl)-phenylmethylidene]-1-[[4-(2-ethoxyethoxy)phenyl]methyl]indol-2-one?
The canonical SMILES for 3-[(4-chlorophenyl)-phenylmethylidene]-1-[[4-(2-ethoxyethoxy)phenyl]methyl]indol-2-one is CCOCCOc1ccc(CN2C(=O)C(=C(c3ccccc3)c3ccc(Cl)cc3)c3ccccc32)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)-phenylmethylidene]-1-[[4-(2-ethoxyethoxy)phenyl]methyl]indol-2-one?
The InChIKey is GFOLGDKRPCHBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClNO3/c1-2-36-20-21-37-27-18-12-23(13-19-27)22-34-29-11-7-6-10-28(29)31(32(34)35)30(24-8-4-3-5-9-24)25-14-16-26(33)17-15-25/h3-19H,2,20-22H2,1H3.
What are the key properties of 3-[(4-chlorophenyl)-phenylmethylidene]-1-[[4-(2-ethoxyethoxy)phenyl]methyl]indol-2-one?
3-[(4-chlorophenyl)-phenylmethylidene]-1-[[4-(2-ethoxyethoxy)phenyl]methyl]indol-2-one has a molecular weight of 510.03 g/mol, XLogP of 7.26, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)-phenylmethylidene]-1-[[4-(2-ethoxyethoxy)phenyl]methyl]indol-2-one is sourced from PubChem (CID 123267133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).