2-[3-[(3Z)-5-fluoro-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]anilino]acetamide

C22H19FN4O3 — CID 18363921

IUPAC2-[3-[(3Z)-5-fluoro-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]anilino]acetamide
SMILESCOc1cc[nH]c1/C=C1\C(=O)Nc2ccc(F)c(-c3cccc(NCC(N)=O)c3)c21
InChIInChI=1S/C22H19FN4O3/c1-30-18-7-8-25-17(18)10-14-21-16(27-22(14)29)6-5-15(23)20(21)12-3-2-4-13(9-12)26-11-19(24)28/h2-10,25-26H,11H2,1H3,(H2,24,28)(H,27,29)/b14-10-
InChIKeyVVYYLFOCQKXHTH-UVTDQMKNSA-N
MW406.42 g/mol
LogP3.22
Rot. Bonds6

About 2-[3-[(3Z)-5-fluoro-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]anilino]acetamide

2-[3-[(3Z)-5-fluoro-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]anilino]acetamide (PubChem CID 18363921) has the molecular formula C22H19FN4O3 and a molecular weight of 406.42 g/mol. Its IUPAC name is 2-[3-[(3Z)-5-fluoro-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]anilino]acetamide.

Molecular Properties

Compound Name2-[3-[(3Z)-5-fluoro-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]anilino]acetamide
PubChem CID18363921
Molecular FormulaC22H19FN4O3
Molecular Weight406.42 g/mol
Exact Mass406.14
IUPAC Name2-[3-[(3Z)-5-fluoro-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]anilino]acetamide
SMILESCOc1cc[nH]c1/C=C1\C(=O)Nc2ccc(F)c(-c3cccc(NCC(N)=O)c3)c21
InChIInChI=1S/C22H19FN4O3/c1-30-18-7-8-25-17(18)10-14-21-16(27-22(14)29)6-5-15(23)20(21)12-3-2-4-13(9-12)26-11-19(24)28/h2-10,25-26H,11H2,1H3,(H2,24,28)(H,27,29)/b14-10-
InChIKeyVVYYLFOCQKXHTH-UVTDQMKNSA-N
XLogP3.22
TPSA109.24 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3Z)-5-fluoro-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]anilino]acetamide?
The IUPAC name of 2-[3-[(3Z)-5-fluoro-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]anilino]acetamide (CID 18363921) is 2-[3-[(3Z)-5-fluoro-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]anilino]acetamide.
What is the SMILES notation for 2-[3-[(3Z)-5-fluoro-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]anilino]acetamide?
The canonical SMILES for 2-[3-[(3Z)-5-fluoro-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]anilino]acetamide is COc1cc[nH]c1/C=C1\C(=O)Nc2ccc(F)c(-c3cccc(NCC(N)=O)c3)c21.
What is the InChIKey of 2-[3-[(3Z)-5-fluoro-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]anilino]acetamide?
The InChIKey is VVYYLFOCQKXHTH-UVTDQMKNSA-N. The full InChI is InChI=1S/C22H19FN4O3/c1-30-18-7-8-25-17(18)10-14-21-16(27-22(14)29)6-5-15(23)20(21)12-3-2-4-13(9-12)26-11-19(24)28/h2-10,25-26H,11H2,1H3,(H2,24,28)(H,27,29)/b14-10-.
What are the key properties of 2-[3-[(3Z)-5-fluoro-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]anilino]acetamide?
2-[3-[(3Z)-5-fluoro-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]anilino]acetamide has a molecular weight of 406.42 g/mol, XLogP of 3.22, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3Z)-5-fluoro-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]anilino]acetamide is sourced from PubChem (CID 18363921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).