(3Z)-5-fluoro-4-[(3R)-4-hydroxy-3-(2-hydroxyethylamino)but-1-ynyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one

C20H20FN3O4 — CID 23645078

About (3Z)-5-fluoro-4-[(3R)-4-hydroxy-3-(2-hydroxyethylamino)but-1-ynyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one

(3Z)-5-fluoro-4-[(3R)-4-hydroxy-3-(2-hydroxyethylamino)but-1-ynyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one (PubChem CID 23645078) has the molecular formula C20H20FN3O4 and a molecular weight of 385.40 g/mol. Its IUPAC name is (3Z)-5-fluoro-4-[(3R)-4-hydroxy-3-(2-hydroxyethylamino)but-1-ynyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one.

Molecular Properties

• Compound Name: (3Z)-5-fluoro-4-[(3R)-4-hydroxy-3-(2-hydroxyethylamino)but-1-ynyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
• PubChem CID: 23645078
• Molecular Formula: C20H20FN3O4
• Molecular Weight: 385.40 g/mol
• Exact Mass: 385.14
• IUPAC Name: (3Z)-5-fluoro-4-[(3R)-4-hydroxy-3-(2-hydroxyethylamino)but-1-ynyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
• SMILES: COc1cc[nH]c1/C=C1\C(=O)Nc2ccc(F)c(C#C[C@H](CO)NCCO)c21
• InChI: InChI=1S/C20H20FN3O4/c1-28-18-6-7-23-17(18)10-14-19-13(3-2-12(11-26)22-8-9-25)15(21)4-5-16(19)24-20(14)27/h4-7,10,12,22-23,25-26H,8-9,11H2,1H3,(H,24,27)/b14-10-/t12-/m1/s1
• InChIKey: LICPCHXULHJNTF-XTCQQWIJSA-N
• XLogP: 0.95
• TPSA: 106.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.40
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-fluoro-4-[(3R)-4-hydroxy-3-(2-hydroxyethylamino)but-1-ynyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one?

The IUPAC name of (3Z)-5-fluoro-4-[(3R)-4-hydroxy-3-(2-hydroxyethylamino)but-1-ynyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one (CID 23645078) is (3Z)-5-fluoro-4-[(3R)-4-hydroxy-3-(2-hydroxyethylamino)but-1-ynyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one.

What is the SMILES notation for (3Z)-5-fluoro-4-[(3R)-4-hydroxy-3-(2-hydroxyethylamino)but-1-ynyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one?

The canonical SMILES for (3Z)-5-fluoro-4-[(3R)-4-hydroxy-3-(2-hydroxyethylamino)but-1-ynyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one is COc1cc[nH]c1/C=C1\C(=O)Nc2ccc(F)c(C#C[C@H](CO)NCCO)c21.

What is the InChIKey of (3Z)-5-fluoro-4-[(3R)-4-hydroxy-3-(2-hydroxyethylamino)but-1-ynyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one?

The InChIKey is LICPCHXULHJNTF-XTCQQWIJSA-N. The full InChI is InChI=1S/C20H20FN3O4/c1-28-18-6-7-23-17(18)10-14-19-13(3-2-12(11-26)22-8-9-25)15(21)4-5-16(19)24-20(14)27/h4-7,10,12,22-23,25-26H,8-9,11H2,1H3,(H,24,27)/b14-10-/t12-/m1/s1.

What are the key properties of (3Z)-5-fluoro-4-[(3R)-4-hydroxy-3-(2-hydroxyethylamino)but-1-ynyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one?

(3Z)-5-fluoro-4-[(3R)-4-hydroxy-3-(2-hydroxyethylamino)but-1-ynyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one has a molecular weight of 385.40 g/mol, XLogP of 0.95, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-5-fluoro-4-[(3R)-4-hydroxy-3-(2-hydroxyethylamino)but-1-ynyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 23645078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).