(3E)-3-[(3-nitro-4-propan-2-ylphenyl)methylidene]-2-oxo-1H-indole-5-sulfonamide

C18H17N3O5S — CID 60512255

IUPAC(3E)-3-[(3-nitro-4-propan-2-ylphenyl)methylidene]-2-oxo-1H-indole-5-sulfonamide
SMILESCC(C)c1ccc(/C=C2/C(=O)Nc3ccc(S(N)(=O)=O)cc32)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17N3O5S/c1-10(2)13-5-3-11(8-17(13)21(23)24)7-15-14-9-12(27(19,25)26)4-6-16(14)20-18(15)22/h3-10H,1-2H3,(H,20,22)(H2,19,25,26)/b15-7+
InChIKeyGEXIFAXAGXBNAM-VIZOYTHASA-N
MW387.42 g/mol
LogP2.86
Rot. Bonds4

About (3E)-3-[(3-nitro-4-propan-2-ylphenyl)methylidene]-2-oxo-1H-indole-5-sulfonamide

(3E)-3-[(3-nitro-4-propan-2-ylphenyl)methylidene]-2-oxo-1H-indole-5-sulfonamide (PubChem CID 60512255) has the molecular formula C18H17N3O5S and a molecular weight of 387.42 g/mol. Its IUPAC name is (3E)-3-[(3-nitro-4-propan-2-ylphenyl)methylidene]-2-oxo-1H-indole-5-sulfonamide.

Molecular Properties

Compound Name(3E)-3-[(3-nitro-4-propan-2-ylphenyl)methylidene]-2-oxo-1H-indole-5-sulfonamide
PubChem CID60512255
Molecular FormulaC18H17N3O5S
Molecular Weight387.42 g/mol
Exact Mass387.09
IUPAC Name(3E)-3-[(3-nitro-4-propan-2-ylphenyl)methylidene]-2-oxo-1H-indole-5-sulfonamide
SMILESCC(C)c1ccc(/C=C2/C(=O)Nc3ccc(S(N)(=O)=O)cc32)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17N3O5S/c1-10(2)13-5-3-11(8-17(13)21(23)24)7-15-14-9-12(27(19,25)26)4-6-16(14)20-18(15)22/h3-10H,1-2H3,(H,20,22)(H2,19,25,26)/b15-7+
InChIKeyGEXIFAXAGXBNAM-VIZOYTHASA-N
XLogP2.86
TPSA132.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-[(3,4-dimethylphenyl)methylidene]-2-oxo-1H-indole-5-sulfonamide
CID 94468994
(3E)-3-[(1-methylpyrazol-4-yl)methylidene]-2-oxo-1H-indole-5-sulfonamide
CID 94468993
methyl 2-[4-[(E)-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)methyl]phenoxy]propanoate
CID 166217975
(3E)-5-chloro-3-[(4-chloro-3-nitrophenyl)methylidene]-1H-indol-2-one
CID 2688437
(3Z)-N-methyl-3-[(3-nitro-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indole-5-sulfonamide
CID 58779576
(3E)-6-chloro-3-[(4-methyl-3-nitrophenyl)methylidene]-5-nitro-1H-indol-2-one
CID 43071469
(3E)-3-[(4-chloro-3-nitrophenyl)methylidene]-1H-indol-2-one
CID 2357006
3-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-1H-indol-2-one
CID 3886738
3-[(3-methyl-4,5,6,7-tetrahydro-1H-inden-2-yl)methylidene]-2-oxo-1H-indole-5-sulfonamide
CID 57044028
3-[(5-hydroxy-2-nitrophenyl)methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide
CID 57075163
(2E)-2-[(3-nitro-4-propan-2-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 16796987
(3Z)-3-[(4-chlorophenyl)methylidene]-5-nitro-1H-indol-2-one
CID 134104720

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(3-nitro-4-propan-2-ylphenyl)methylidene]-2-oxo-1H-indole-5-sulfonamide?
The IUPAC name of (3E)-3-[(3-nitro-4-propan-2-ylphenyl)methylidene]-2-oxo-1H-indole-5-sulfonamide (CID 60512255) is (3E)-3-[(3-nitro-4-propan-2-ylphenyl)methylidene]-2-oxo-1H-indole-5-sulfonamide.
What is the SMILES notation for (3E)-3-[(3-nitro-4-propan-2-ylphenyl)methylidene]-2-oxo-1H-indole-5-sulfonamide?
The canonical SMILES for (3E)-3-[(3-nitro-4-propan-2-ylphenyl)methylidene]-2-oxo-1H-indole-5-sulfonamide is CC(C)c1ccc(/C=C2/C(=O)Nc3ccc(S(N)(=O)=O)cc32)cc1[N+](=O)[O-].
What is the InChIKey of (3E)-3-[(3-nitro-4-propan-2-ylphenyl)methylidene]-2-oxo-1H-indole-5-sulfonamide?
The InChIKey is GEXIFAXAGXBNAM-VIZOYTHASA-N. The full InChI is InChI=1S/C18H17N3O5S/c1-10(2)13-5-3-11(8-17(13)21(23)24)7-15-14-9-12(27(19,25)26)4-6-16(14)20-18(15)22/h3-10H,1-2H3,(H,20,22)(H2,19,25,26)/b15-7+.
What are the key properties of (3E)-3-[(3-nitro-4-propan-2-ylphenyl)methylidene]-2-oxo-1H-indole-5-sulfonamide?
(3E)-3-[(3-nitro-4-propan-2-ylphenyl)methylidene]-2-oxo-1H-indole-5-sulfonamide has a molecular weight of 387.42 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(3-nitro-4-propan-2-ylphenyl)methylidene]-2-oxo-1H-indole-5-sulfonamide is sourced from PubChem (CID 60512255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).