3-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one

C29H26FN3O4S — CID 4979494

IUPAC3-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one
SMILESCN1C(=O)C(=Cc2cn(Cc3ccc(F)cc3)c3ccccc23)c2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C29H26FN3O4S/c1-31-27-11-10-23(38(35,36)33-12-14-37-15-13-33)17-25(27)26(29(31)34)16-21-19-32(28-5-3-2-4-24(21)28)18-20-6-8-22(30)9-7-20/h2-11,16-17,19H,12-15,18H2,1H3
InChIKeyUHYTWPWTCOBPCO-UHFFFAOYSA-N
MW531.61 g/mol
LogP4.37
Rot. Bonds5

About 3-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one

3-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one (PubChem CID 4979494) has the molecular formula C29H26FN3O4S and a molecular weight of 531.61 g/mol. Its IUPAC name is 3-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one.

Molecular Properties

Compound Name3-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one
PubChem CID4979494
Molecular FormulaC29H26FN3O4S
Molecular Weight531.61 g/mol
Exact Mass531.16
IUPAC Name3-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one
SMILESCN1C(=O)C(=Cc2cn(Cc3ccc(F)cc3)c3ccccc23)c2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C29H26FN3O4S/c1-31-27-11-10-23(38(35,36)33-12-14-37-15-13-33)17-25(27)26(29(31)34)16-21-19-32(28-5-3-2-4-24(21)28)18-20-6-8-22(30)9-7-20/h2-11,16-17,19H,12-15,18H2,1H3
InChIKeyUHYTWPWTCOBPCO-UHFFFAOYSA-N
XLogP4.37
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_L(4)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one
CID 4979501
1-methyl-5-morpholin-4-ylsulfonyl-3-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]indol-2-one
CID 4979486
1-methyl-5-morpholin-4-ylsulfonyl-3-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]indol-2-one
CID 4979772
(3Z)-1-methyl-5-morpholin-4-ylsulfonyl-3-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]indol-2-one
CID 6239417
1-methyl-3-[[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-5-morpholin-4-ylsulfonylindol-2-one
CID 4979773
3-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one
CID 4979784
(3Z)-1-ethyl-3-[[1-(2-methoxyethyl)indol-3-yl]methylidene]-5-morpholin-4-ylsulfonylindol-2-one
CID 6239459
1-ethyl-3-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-5-morpholin-4-ylsulfonylindol-2-one
CID 4979827
N,N-diethyl-2-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]acetamide
CID 6239449
1-ethyl-3-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-5-morpholin-4-ylsulfonylindol-2-one
CID 4979808
2-[5-bromo-3-[(1-methyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]-N,N-diethylacetamide
CID 4979763
(3Z)-3-[(1-benzylindol-3-yl)methylidene]-1-methylindol-2-one
CID 5293756

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one?
The IUPAC name of 3-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one (CID 4979494) is 3-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one.
What is the SMILES notation for 3-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one?
The canonical SMILES for 3-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one is CN1C(=O)C(=Cc2cn(Cc3ccc(F)cc3)c3ccccc23)c2cc(S(=O)(=O)N3CCOCC3)ccc21.
What is the InChIKey of 3-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one?
The InChIKey is UHYTWPWTCOBPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN3O4S/c1-31-27-11-10-23(38(35,36)33-12-14-37-15-13-33)17-25(27)26(29(31)34)16-21-19-32(28-5-3-2-4-24(21)28)18-20-6-8-22(30)9-7-20/h2-11,16-17,19H,12-15,18H2,1H3.
What are the key properties of 3-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one?
3-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one has a molecular weight of 531.61 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one is sourced from PubChem (CID 4979494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).