(3Z)-3-[(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)methylidene]-5-fluoro-1H-indol-2-one

C15H12FN3O3 — CID 25058967

IUPAC(3Z)-3-[(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)methylidene]-5-fluoro-1H-indol-2-one
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H12FN3O3/c1-7-13(17-8(2)14(7)19(21)22)6-11-10-5-9(16)3-4-12(10)18-15(11)20/h3-6,17H,1-2H3,(H,18,20)/b11-6-
InChIKeyNOSDZRIXDGVQLC-WDZFZDKYSA-N
MW301.28 g/mol
LogP3.17
Rot. Bonds2

About (3Z)-3-[(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)methylidene]-5-fluoro-1H-indol-2-one

(3Z)-3-[(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)methylidene]-5-fluoro-1H-indol-2-one (PubChem CID 25058967) has the molecular formula C15H12FN3O3 and a molecular weight of 301.28 g/mol. Its IUPAC name is (3Z)-3-[(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)methylidene]-5-fluoro-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)methylidene]-5-fluoro-1H-indol-2-one
PubChem CID25058967
Molecular FormulaC15H12FN3O3
Molecular Weight301.28 g/mol
Exact Mass301.09
IUPAC Name(3Z)-3-[(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)methylidene]-5-fluoro-1H-indol-2-one
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H12FN3O3/c1-7-13(17-8(2)14(7)19(21)22)6-11-10-5-9(16)3-4-12(10)18-15(11)20/h3-6,17H,1-2H3,(H,18,20)/b11-6-
InChIKeyNOSDZRIXDGVQLC-WDZFZDKYSA-N
XLogP3.17
TPSA88.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.28
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

Analyze (3Z)-3-[(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)methylidene]-5-fluoro-1H-indol-2-one with MolForge

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Related Compounds

5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-(1-hydroxyethyl)-N,2,4-trimethyl-1H-pyrrole-3-carboxamide
CID 59069520
(3Z)-3-[(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)methylidene]-N-[(1R)-2-methyl-1-phenylpropyl]-2-oxo-1H-indole-5-carboxamide
CID 168832236
N-(3-amino-3-oxopropyl)-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 71035266
5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-piperidin-4-yl-1H-pyrrole-3-carboxamide
CID 72533203
5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-(3-hydroxybutyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 143059254
N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;ethane
CID 143583029
2-(dimethylamino)-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetamide
CID 54759973
(3Z)-3-[(1,3-dimethylazulen-2-yl)methylidene]-5-fluoro-1H-indol-2-one
CID 68581049
5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-(pyridin-4-ylmethyl)-1H-pyrrole-3-carboxamide
CID 5329109
N-[(2R,3R)-1-(dimethylamino)-3-hydroxy-1-oxobutan-2-yl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 90932311
N-[2-[ethyl(methyl)amino]ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 91295175
hydroxylamine;methyl 3-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]propanoate
CID 91494445

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)methylidene]-5-fluoro-1H-indol-2-one?
The IUPAC name of (3Z)-3-[(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)methylidene]-5-fluoro-1H-indol-2-one (CID 25058967) is (3Z)-3-[(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)methylidene]-5-fluoro-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)methylidene]-5-fluoro-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)methylidene]-5-fluoro-1H-indol-2-one is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1[N+](=O)[O-].
What is the InChIKey of (3Z)-3-[(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)methylidene]-5-fluoro-1H-indol-2-one?
The InChIKey is NOSDZRIXDGVQLC-WDZFZDKYSA-N. The full InChI is InChI=1S/C15H12FN3O3/c1-7-13(17-8(2)14(7)19(21)22)6-11-10-5-9(16)3-4-12(10)18-15(11)20/h3-6,17H,1-2H3,(H,18,20)/b11-6-.
What are the key properties of (3Z)-3-[(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)methylidene]-5-fluoro-1H-indol-2-one?
(3Z)-3-[(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)methylidene]-5-fluoro-1H-indol-2-one has a molecular weight of 301.28 g/mol, XLogP of 3.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)methylidene]-5-fluoro-1H-indol-2-one is sourced from PubChem (CID 25058967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).