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

C28H30BrN3O4S — CID 6239522

IUPAC(3Z)-3-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one
SMILESCCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(Br)c(C)c3)c2C)c2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C28H30BrN3O4S/c1-5-31-27-9-7-23(37(34,35)30-10-12-36-13-11-30)17-24(27)25(28(31)33)16-21-15-19(3)32(20(21)4)22-6-8-26(29)18(2)14-22/h6-9,14-17H,5,10-13H2,1-4H3/b25-16-
InChIKeyGWOUSUNHEXVTCH-XYGWBWBKSA-N
MW584.54 g/mol
LogP5.09
Rot. Bonds5

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

(3Z)-3-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one (PubChem CID 6239522) has the molecular formula C28H30BrN3O4S and a molecular weight of 584.54 g/mol. Its IUPAC name is (3Z)-3-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one.

Molecular Properties

Compound Name(3Z)-3-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one
PubChem CID6239522
Molecular FormulaC28H30BrN3O4S
Molecular Weight584.54 g/mol
Exact Mass583.11
IUPAC Name(3Z)-3-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one
SMILESCCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(Br)c(C)c3)c2C)c2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C28H30BrN3O4S/c1-5-31-27-9-7-23(37(34,35)30-10-12-36-13-11-30)17-24(27)25(28(31)33)16-21-15-19(3)32(20(21)4)22-6-8-26(29)18(2)14-22/h6-9,14-17H,5,10-13H2,1-4H3/b25-16-
InChIKeyGWOUSUNHEXVTCH-XYGWBWBKSA-N
XLogP5.09
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.54
LogP ≤ 55.09
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

3-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one
CID 4979876
(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)-3-[[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one
CID 6239511
(3Z)-1-ethyl-5-morpholin-4-ylsulfonyl-3-[(1,2,5-trimethylpyrrol-3-yl)methylidene]indol-2-one
CID 6239524
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
2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrole-3-carbaldehyde
CID 2318101

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one?
The IUPAC name of (3Z)-3-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one (CID 6239522) is (3Z)-3-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one.
What is the SMILES notation for (3Z)-3-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one?
The canonical SMILES for (3Z)-3-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one is CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(Br)c(C)c3)c2C)c2cc(S(=O)(=O)N3CCOCC3)ccc21.
What is the InChIKey of (3Z)-3-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one?
The InChIKey is GWOUSUNHEXVTCH-XYGWBWBKSA-N. The full InChI is InChI=1S/C28H30BrN3O4S/c1-5-31-27-9-7-23(37(34,35)30-10-12-36-13-11-30)17-24(27)25(28(31)33)16-21-15-19(3)32(20(21)4)22-6-8-26(29)18(2)14-22/h6-9,14-17H,5,10-13H2,1-4H3/b25-16-.
What are the key properties of (3Z)-3-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one?
(3Z)-3-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one has a molecular weight of 584.54 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one is sourced from PubChem (CID 6239522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).