(3Z)-3-[(4-acetyl-1H-pyrrol-2-yl)methylidene]-4-[(3R,4S,5R)-4-amino-3,5-dihydroxyhex-1-ynyl]-5-fluoro-1H-indol-2-one

C21H20FN3O4 — CID 59959936

IUPAC(3Z)-3-[(4-acetyl-1H-pyrrol-2-yl)methylidene]-4-[(3R,4S,5R)-4-amino-3,5-dihydroxyhex-1-ynyl]-5-fluoro-1H-indol-2-one
SMILESCC(=O)c1c[nH]c(/C=C2\C(=O)Nc3ccc(F)c(C#C[C@@H](O)[C@@H](N)[C@@H](C)O)c32)c1
InChIInChI=1S/C21H20FN3O4/c1-10(26)12-7-13(24-9-12)8-15-19-14(3-6-18(28)20(23)11(2)27)16(22)4-5-17(19)25-21(15)29/h4-5,7-9,11,18,20,24,27-28H,23H2,1-2H3,(H,25,29)/b15-8-/t11-,18-,20+/m1/s1
InChIKeyAKXOYSJJFDOWAX-DIXNNETFSA-N
MW397.41 g/mol
LogP1.27
Rot. Bonds4

About (3Z)-3-[(4-acetyl-1H-pyrrol-2-yl)methylidene]-4-[(3R,4S,5R)-4-amino-3,5-dihydroxyhex-1-ynyl]-5-fluoro-1H-indol-2-one

(3Z)-3-[(4-acetyl-1H-pyrrol-2-yl)methylidene]-4-[(3R,4S,5R)-4-amino-3,5-dihydroxyhex-1-ynyl]-5-fluoro-1H-indol-2-one (PubChem CID 59959936) has the molecular formula C21H20FN3O4 and a molecular weight of 397.41 g/mol. Its IUPAC name is (3Z)-3-[(4-acetyl-1H-pyrrol-2-yl)methylidene]-4-[(3R,4S,5R)-4-amino-3,5-dihydroxyhex-1-ynyl]-5-fluoro-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[(4-acetyl-1H-pyrrol-2-yl)methylidene]-4-[(3R,4S,5R)-4-amino-3,5-dihydroxyhex-1-ynyl]-5-fluoro-1H-indol-2-one
PubChem CID59959936
Molecular FormulaC21H20FN3O4
Molecular Weight397.41 g/mol
Exact Mass397.14
IUPAC Name(3Z)-3-[(4-acetyl-1H-pyrrol-2-yl)methylidene]-4-[(3R,4S,5R)-4-amino-3,5-dihydroxyhex-1-ynyl]-5-fluoro-1H-indol-2-one
SMILESCC(=O)c1c[nH]c(/C=C2\C(=O)Nc3ccc(F)c(C#C[C@@H](O)[C@@H](N)[C@@H](C)O)c32)c1
InChIInChI=1S/C21H20FN3O4/c1-10(26)12-7-13(24-9-12)8-15-19-14(3-6-18(28)20(23)11(2)27)16(22)4-5-17(19)25-21(15)29/h4-5,7-9,11,18,20,24,27-28H,23H2,1-2H3,(H,25,29)/b15-8-/t11-,18-,20+/m1/s1
InChIKeyAKXOYSJJFDOWAX-DIXNNETFSA-N
XLogP1.27
TPSA128.44 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 51.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(4-acetyl-1H-pyrrol-2-yl)methylidene]-4-[(3R,4S,5R)-4-amino-3,5-dihydroxyhex-1-ynyl]-5-fluoro-1H-indol-2-one?
The IUPAC name of (3Z)-3-[(4-acetyl-1H-pyrrol-2-yl)methylidene]-4-[(3R,4S,5R)-4-amino-3,5-dihydroxyhex-1-ynyl]-5-fluoro-1H-indol-2-one (CID 59959936) is (3Z)-3-[(4-acetyl-1H-pyrrol-2-yl)methylidene]-4-[(3R,4S,5R)-4-amino-3,5-dihydroxyhex-1-ynyl]-5-fluoro-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[(4-acetyl-1H-pyrrol-2-yl)methylidene]-4-[(3R,4S,5R)-4-amino-3,5-dihydroxyhex-1-ynyl]-5-fluoro-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[(4-acetyl-1H-pyrrol-2-yl)methylidene]-4-[(3R,4S,5R)-4-amino-3,5-dihydroxyhex-1-ynyl]-5-fluoro-1H-indol-2-one is CC(=O)c1c[nH]c(/C=C2\C(=O)Nc3ccc(F)c(C#C[C@@H](O)[C@@H](N)[C@@H](C)O)c32)c1.
What is the InChIKey of (3Z)-3-[(4-acetyl-1H-pyrrol-2-yl)methylidene]-4-[(3R,4S,5R)-4-amino-3,5-dihydroxyhex-1-ynyl]-5-fluoro-1H-indol-2-one?
The InChIKey is AKXOYSJJFDOWAX-DIXNNETFSA-N. The full InChI is InChI=1S/C21H20FN3O4/c1-10(26)12-7-13(24-9-12)8-15-19-14(3-6-18(28)20(23)11(2)27)16(22)4-5-17(19)25-21(15)29/h4-5,7-9,11,18,20,24,27-28H,23H2,1-2H3,(H,25,29)/b15-8-/t11-,18-,20+/m1/s1.
What are the key properties of (3Z)-3-[(4-acetyl-1H-pyrrol-2-yl)methylidene]-4-[(3R,4S,5R)-4-amino-3,5-dihydroxyhex-1-ynyl]-5-fluoro-1H-indol-2-one?
(3Z)-3-[(4-acetyl-1H-pyrrol-2-yl)methylidene]-4-[(3R,4S,5R)-4-amino-3,5-dihydroxyhex-1-ynyl]-5-fluoro-1H-indol-2-one has a molecular weight of 397.41 g/mol, XLogP of 1.27, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(4-acetyl-1H-pyrrol-2-yl)methylidene]-4-[(3R,4S,5R)-4-amino-3,5-dihydroxyhex-1-ynyl]-5-fluoro-1H-indol-2-one is sourced from PubChem (CID 59959936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).