(3Z)-3-[[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one

C25H31N3O5S — CID 92525307

IUPAC(3Z)-3-[[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one
SMILESCc1cc(/C=C2\C(=O)N(C)c3ccc(S(=O)(=O)N4CCOCC4)cc32)c(C)n1C[C@@H]1CCCO1
InChIInChI=1S/C25H31N3O5S/c1-17-13-19(18(2)28(17)16-20-5-4-10-33-20)14-23-22-15-21(6-7-24(22)26(3)25(23)29)34(30,31)27-8-11-32-12-9-27/h6-7,13-15,20H,4-5,8-12,16H2,1-3H3/b23-14-/t20-/m0/s1
InChIKeyFSJGEOUUJFAVIY-FVHJOOJJSA-N
MW485.61 g/mol
LogP2.82
Rot. Bonds5

About (3Z)-3-[[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one

(3Z)-3-[[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one (PubChem CID 92525307) has the molecular formula C25H31N3O5S and a molecular weight of 485.61 g/mol. Its IUPAC name is (3Z)-3-[[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one.

Molecular Properties

Compound Name(3Z)-3-[[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one
PubChem CID92525307
Molecular FormulaC25H31N3O5S
Molecular Weight485.61 g/mol
Exact Mass485.20
IUPAC Name(3Z)-3-[[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one
SMILESCc1cc(/C=C2\C(=O)N(C)c3ccc(S(=O)(=O)N4CCOCC4)cc32)c(C)n1C[C@@H]1CCCO1
InChIInChI=1S/C25H31N3O5S/c1-17-13-19(18(2)28(17)16-20-5-4-10-33-20)14-23-22-15-21(6-7-24(22)26(3)25(23)29)34(30,31)27-8-11-32-12-9-27/h6-7,13-15,20H,4-5,8-12,16H2,1-3H3/b23-14-/t20-/m0/s1
InChIKeyFSJGEOUUJFAVIY-FVHJOOJJSA-N
XLogP2.82
TPSA81.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze (3Z)-3-[[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one with MolForge

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Related Compounds

(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-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one
CID 4979839
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
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-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
3-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one
CID 4979872
1-methyl-3-[[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-5-morpholin-4-ylsulfonylindol-2-one
CID 4979773
(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-5-morpholin-4-ylsulfonyl-3-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]indol-2-one
CID 4979772
3-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one
CID 4979494

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one?
The IUPAC name of (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) is (3Z)-3-[[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one.
What is the SMILES notation for (3Z)-3-[[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one?
The canonical SMILES for (3Z)-3-[[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one is Cc1cc(/C=C2\C(=O)N(C)c3ccc(S(=O)(=O)N4CCOCC4)cc32)c(C)n1C[C@@H]1CCCO1.
What is the InChIKey of (3Z)-3-[[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one?
The InChIKey is FSJGEOUUJFAVIY-FVHJOOJJSA-N. The full InChI is InChI=1S/C25H31N3O5S/c1-17-13-19(18(2)28(17)16-20-5-4-10-33-20)14-23-22-15-21(6-7-24(22)26(3)25(23)29)34(30,31)27-8-11-32-12-9-27/h6-7,13-15,20H,4-5,8-12,16H2,1-3H3/b23-14-/t20-/m0/s1.
What are the key properties of (3Z)-3-[[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one?
(3Z)-3-[[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one has a molecular weight of 485.61 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one is sourced from PubChem (CID 92525307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).