(3E)-3-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethylamino]-3H-2-benzofuran-1-ylidene]-6-fluoro-1H-indol-2-one

C24H26FN3O3 — CID 10454975

IUPAC(3E)-3-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethylamino]-3H-2-benzofuran-1-ylidene]-6-fluoro-1H-indol-2-one
SMILESC[C@@H]1CN(CCNc2ccc3c(c2)CO/C3=C2/C(=O)Nc3cc(F)ccc32)C[C@H](C)O1
InChIInChI=1S/C24H26FN3O3/c1-14-11-28(12-15(2)31-14)8-7-26-18-4-6-19-16(9-18)13-30-23(19)22-20-5-3-17(25)10-21(20)27-24(22)29/h3-6,9-10,14-15,26H,7-8,11-13H2,1-2H3,(H,27,29)/b23-22+/t14-,15+
InChIKeyAWXCJRZFLUBWQA-MSSWKIBUSA-N
MW423.49 g/mol
LogP3.70
Rot. Bonds4

About (3E)-3-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethylamino]-3H-2-benzofuran-1-ylidene]-6-fluoro-1H-indol-2-one

(3E)-3-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethylamino]-3H-2-benzofuran-1-ylidene]-6-fluoro-1H-indol-2-one (PubChem CID 10454975) has the molecular formula C24H26FN3O3 and a molecular weight of 423.49 g/mol. Its IUPAC name is (3E)-3-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethylamino]-3H-2-benzofuran-1-ylidene]-6-fluoro-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethylamino]-3H-2-benzofuran-1-ylidene]-6-fluoro-1H-indol-2-one
PubChem CID10454975
Molecular FormulaC24H26FN3O3
Molecular Weight423.49 g/mol
Exact Mass423.20
IUPAC Name(3E)-3-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethylamino]-3H-2-benzofuran-1-ylidene]-6-fluoro-1H-indol-2-one
SMILESC[C@@H]1CN(CCNc2ccc3c(c2)CO/C3=C2/C(=O)Nc3cc(F)ccc32)C[C@H](C)O1
InChIInChI=1S/C24H26FN3O3/c1-14-11-28(12-15(2)31-14)8-7-26-18-4-6-19-16(9-18)13-30-23(19)22-20-5-3-17(25)10-21(20)27-24(22)29/h3-6,9-10,14-15,26H,7-8,11-13H2,1-2H3,(H,27,29)/b23-22+/t14-,15+
InChIKeyAWXCJRZFLUBWQA-MSSWKIBUSA-N
XLogP3.70
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethylamino]-3H-2-benzofuran-1-ylidene]-6-fluoro-1H-indol-2-one?
The IUPAC name of (3E)-3-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethylamino]-3H-2-benzofuran-1-ylidene]-6-fluoro-1H-indol-2-one (CID 10454975) is (3E)-3-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethylamino]-3H-2-benzofuran-1-ylidene]-6-fluoro-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethylamino]-3H-2-benzofuran-1-ylidene]-6-fluoro-1H-indol-2-one?
The canonical SMILES for (3E)-3-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethylamino]-3H-2-benzofuran-1-ylidene]-6-fluoro-1H-indol-2-one is C[C@@H]1CN(CCNc2ccc3c(c2)CO/C3=C2/C(=O)Nc3cc(F)ccc32)C[C@H](C)O1.
What is the InChIKey of (3E)-3-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethylamino]-3H-2-benzofuran-1-ylidene]-6-fluoro-1H-indol-2-one?
The InChIKey is AWXCJRZFLUBWQA-MSSWKIBUSA-N. The full InChI is InChI=1S/C24H26FN3O3/c1-14-11-28(12-15(2)31-14)8-7-26-18-4-6-19-16(9-18)13-30-23(19)22-20-5-3-17(25)10-21(20)27-24(22)29/h3-6,9-10,14-15,26H,7-8,11-13H2,1-2H3,(H,27,29)/b23-22+/t14-,15+.
What are the key properties of (3E)-3-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethylamino]-3H-2-benzofuran-1-ylidene]-6-fluoro-1H-indol-2-one?
(3E)-3-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethylamino]-3H-2-benzofuran-1-ylidene]-6-fluoro-1H-indol-2-one has a molecular weight of 423.49 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethylamino]-3H-2-benzofuran-1-ylidene]-6-fluoro-1H-indol-2-one is sourced from PubChem (CID 10454975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).