5-benzylsulfonyl-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one

C20H17N3O3S — CID 90921393

IUPAC5-benzylsulfonyl-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one
SMILESCc1[nH]cnc1C=C1C(=O)Nc2ccc(S(=O)(=O)Cc3ccccc3)cc21
InChIInChI=1S/C20H17N3O3S/c1-13-19(22-12-21-13)10-17-16-9-15(7-8-18(16)23-20(17)24)27(25,26)11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,21,22)(H,23,24)
InChIKeyQNMBVWXADNVVBC-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.18
Rot. Bonds4

About 5-benzylsulfonyl-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one

5-benzylsulfonyl-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one (PubChem CID 90921393) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is 5-benzylsulfonyl-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name5-benzylsulfonyl-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one
PubChem CID90921393
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC Name5-benzylsulfonyl-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one
SMILESCc1[nH]cnc1C=C1C(=O)Nc2ccc(S(=O)(=O)Cc3ccccc3)cc21
InChIInChI=1S/C20H17N3O3S/c1-13-19(22-12-21-13)10-17-16-9-15(7-8-18(16)23-20(17)24)27(25,26)11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,21,22)(H,23,24)
InChIKeyQNMBVWXADNVVBC-UHFFFAOYSA-N
XLogP3.18
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-benzylsulfonyl-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(Z)-(5-benzylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(2H-tetrazol-5-yl)ethyl]-1H-pyrrole-3-carboxamide
CID 59077481
2-[(5-benzylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
CID 72509202
2-[(Z)-(5-benzylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrrole-3-carboxamide
CID 66605283
2-[[5-[(Z)-[5-[[4-(carboxymethyl)phenyl]methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl-diethylazanium chloride
CID 158956677
3-[4-acetyl-2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]propanoic acid
CID 68793081
4-[[(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazin-4-ium-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfonylmethyl]benzoic acid
CID 59077604
3-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfonylmethyl]benzoic acid
CID 59077563
(3Z)-2-oxo-N-(2-phenylethyl)-3-(pyridin-3-ylmethylidene)-1H-indole-5-sulfonamide
CID 163860881
(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[(3-iodophenyl)methylsulfonyl]-1H-indol-2-one
CID 59077616
(3Z)-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-6-[3-(5-phenyl-1H-1,2,4-triazol-3-yl)anilino]-1H-indol-2-one
CID 59272746
5-[(4-bromophenyl)methylsulfonyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 91566615
(3Z)-5-[(2,6-dimethylphenyl)methylsulfonyl]-3-[[4-(4-hydroxypiperidine-1-carbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 59077656

Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfonyl-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one?
The IUPAC name of 5-benzylsulfonyl-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one (CID 90921393) is 5-benzylsulfonyl-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one.
What is the SMILES notation for 5-benzylsulfonyl-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one?
The canonical SMILES for 5-benzylsulfonyl-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one is Cc1[nH]cnc1C=C1C(=O)Nc2ccc(S(=O)(=O)Cc3ccccc3)cc21.
What is the InChIKey of 5-benzylsulfonyl-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one?
The InChIKey is QNMBVWXADNVVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S/c1-13-19(22-12-21-13)10-17-16-9-15(7-8-18(16)23-20(17)24)27(25,26)11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 5-benzylsulfonyl-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one?
5-benzylsulfonyl-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one has a molecular weight of 379.44 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfonyl-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 90921393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).