3-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one

C29H32BrN3O4S — CID 4979876

IUPAC3-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one
SMILESCCN1C(=O)C(=Cc2cc(C)n(-c3cc(C)c(Br)c(C)c3)c2C)c2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C29H32BrN3O4S/c1-6-32-27-8-7-24(38(35,36)31-9-11-37-12-10-31)17-25(27)26(29(32)34)16-22-15-20(4)33(21(22)5)23-13-18(2)28(30)19(3)14-23/h7-8,13-17H,6,9-12H2,1-5H3
InChIKeyIZGRTGFPNJNPKR-UHFFFAOYSA-N
MW598.56 g/mol
LogP5.40
Rot. Bonds5

About 3-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one

3-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one (PubChem CID 4979876) has the molecular formula C29H32BrN3O4S and a molecular weight of 598.56 g/mol. Its IUPAC name is 3-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one.

Molecular Properties

Compound Name3-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one
PubChem CID4979876
Molecular FormulaC29H32BrN3O4S
Molecular Weight598.56 g/mol
Exact Mass597.13
IUPAC Name3-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one
SMILESCCN1C(=O)C(=Cc2cc(C)n(-c3cc(C)c(Br)c(C)c3)c2C)c2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C29H32BrN3O4S/c1-6-32-27-8-7-24(38(35,36)31-9-11-37-12-10-31)17-25(27)26(29(32)34)16-22-15-20(4)33(21(22)5)23-13-18(2)28(30)19(3)14-23/h7-8,13-17H,6,9-12H2,1-5H3
InChIKeyIZGRTGFPNJNPKR-UHFFFAOYSA-N
XLogP5.40
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.56
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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

(3Z)-3-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one
CID 6239522
(3Z)-3-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one
CID 6239507
4-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 6239506
(3Z)-1-ethyl-5-morpholin-4-ylsulfonyl-3-[(1,2,5-trimethylpyrrol-3-yl)methylidene]indol-2-one
CID 6239524
(3Z)-3-[[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one
CID 6239511
3-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one
CID 4979872
3-[[2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one
CID 4979839
(3Z)-3-[[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one
CID 92525307
(3Z)-1-ethyl-3-[[1-(2-methoxyethyl)indol-3-yl]methylidene]-5-morpholin-4-ylsulfonylindol-2-one
CID 6239459
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-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-5-morpholin-4-ylsulfonylindol-2-one
CID 4979827
3-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one
CID 4979784

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one?
The IUPAC name of 3-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one (CID 4979876) is 3-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one.
What is the SMILES notation for 3-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one?
The canonical SMILES for 3-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one is CCN1C(=O)C(=Cc2cc(C)n(-c3cc(C)c(Br)c(C)c3)c2C)c2cc(S(=O)(=O)N3CCOCC3)ccc21.
What is the InChIKey of 3-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one?
The InChIKey is IZGRTGFPNJNPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32BrN3O4S/c1-6-32-27-8-7-24(38(35,36)31-9-11-37-12-10-31)17-25(27)26(29(32)34)16-22-15-20(4)33(21(22)5)23-13-18(2)28(30)19(3)14-23/h7-8,13-17H,6,9-12H2,1-5H3.
What are the key properties of 3-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one?
3-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one has a molecular weight of 598.56 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one is sourced from PubChem (CID 4979876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).