3-[[2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one

C30H33N5O6S — CID 4979839

IUPAC3-[[2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one
SMILESCc1cc(C=C2C(=O)N(C)c3ccc(S(=O)(=O)N4CCOCC4)cc32)c(C)n1-c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C30H33N5O6S/c1-20-16-22(21(2)34(20)23-6-8-28(29(18-23)35(37)38)32-10-4-5-11-32)17-26-25-19-24(7-9-27(25)31(3)30(26)36)42(39,40)33-12-14-41-15-13-33/h6-9,16-19H,4-5,10-15H2,1-3H3
InChIKeyXPZSYROVXJLAIQ-UHFFFAOYSA-N
MW591.69 g/mol
LogP4.14
Rot. Bonds6

About 3-[[2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one

3-[[2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one (PubChem CID 4979839) has the molecular formula C30H33N5O6S and a molecular weight of 591.69 g/mol. Its IUPAC name is 3-[[2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one.

Molecular Properties

Compound Name3-[[2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one
PubChem CID4979839
Molecular FormulaC30H33N5O6S
Molecular Weight591.69 g/mol
Exact Mass591.22
IUPAC Name3-[[2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one
SMILESCc1cc(C=C2C(=O)N(C)c3ccc(S(=O)(=O)N4CCOCC4)cc32)c(C)n1-c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C30H33N5O6S/c1-20-16-22(21(2)34(20)23-6-8-28(29(18-23)35(37)38)32-10-4-5-11-32)17-26-25-19-24(7-9-27(25)31(3)30(26)36)42(39,40)33-12-14-41-15-13-33/h6-9,16-19H,4-5,10-15H2,1-3H3
InChIKeyXPZSYROVXJLAIQ-UHFFFAOYSA-N
XLogP4.14
TPSA118.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.69
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one
CID 6239507
2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrole-3-carbaldehyde
CID 2893124
(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-[[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one
CID 92525307
(3E)-3-[[2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylidene]-1-phenylindol-2-one
CID 126202137
4-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 6239506
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-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one
CID 6239511
(5Z)-5-[[2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 126130328
1-[2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrol-3-yl]-N-(4-methyl-3-nitrophenyl)methanimine
CID 23931862
2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrole-3-carbaldehyde
CID 2325893
(3Z)-1-ethyl-5-morpholin-4-ylsulfonyl-3-[(1,2,5-trimethylpyrrol-3-yl)methylidene]indol-2-one
CID 6239524

Frequently Asked Questions

What is the IUPAC name of 3-[[2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one?
The IUPAC name of 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) is 3-[[2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one.
What is the SMILES notation for 3-[[2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one?
The canonical SMILES for 3-[[2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one is Cc1cc(C=C2C(=O)N(C)c3ccc(S(=O)(=O)N4CCOCC4)cc32)c(C)n1-c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[[2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one?
The InChIKey is XPZSYROVXJLAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O6S/c1-20-16-22(21(2)34(20)23-6-8-28(29(18-23)35(37)38)32-10-4-5-11-32)17-26-25-19-24(7-9-27(25)31(3)30(26)36)42(39,40)33-12-14-41-15-13-33/h6-9,16-19H,4-5,10-15H2,1-3H3.
What are the key properties of 3-[[2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one?
3-[[2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one has a molecular weight of 591.69 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one is sourced from PubChem (CID 4979839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).