(3E)-3-[5,5-dimethyl-4-[6-(3-propoxypropyl)-3-pyridinyl]furan-2-ylidene]-5-fluoro-1H-indol-2-one

C25H27FN2O3 — CID 161347229

IUPAC(3E)-3-[5,5-dimethyl-4-[6-(3-propoxypropyl)-3-pyridinyl]furan-2-ylidene]-5-fluoro-1H-indol-2-one
SMILESCCCOCCCc1ccc(C2=C/C(=C3\C(=O)Nc4ccc(F)cc43)OC2(C)C)cn1
InChIInChI=1S/C25H27FN2O3/c1-4-11-30-12-5-6-18-9-7-16(15-27-18)20-14-22(31-25(20,2)3)23-19-13-17(26)8-10-21(19)28-24(23)29/h7-10,13-15H,4-6,11-12H2,1-3H3,(H,28,29)/b23-22+
InChIKeyAKYWZKBKUPUHKP-GHVJWSGMSA-N
MW422.50 g/mol
LogP5.14
Rot. Bonds7

About (3E)-3-[5,5-dimethyl-4-[6-(3-propoxypropyl)-3-pyridinyl]furan-2-ylidene]-5-fluoro-1H-indol-2-one

(3E)-3-[5,5-dimethyl-4-[6-(3-propoxypropyl)-3-pyridinyl]furan-2-ylidene]-5-fluoro-1H-indol-2-one (PubChem CID 161347229) has the molecular formula C25H27FN2O3 and a molecular weight of 422.50 g/mol. Its IUPAC name is (3E)-3-[5,5-dimethyl-4-[6-(3-propoxypropyl)-3-pyridinyl]furan-2-ylidene]-5-fluoro-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[5,5-dimethyl-4-[6-(3-propoxypropyl)-3-pyridinyl]furan-2-ylidene]-5-fluoro-1H-indol-2-one
PubChem CID161347229
Molecular FormulaC25H27FN2O3
Molecular Weight422.50 g/mol
Exact Mass422.20
IUPAC Name(3E)-3-[5,5-dimethyl-4-[6-(3-propoxypropyl)-3-pyridinyl]furan-2-ylidene]-5-fluoro-1H-indol-2-one
SMILESCCCOCCCc1ccc(C2=C/C(=C3\C(=O)Nc4ccc(F)cc43)OC2(C)C)cn1
InChIInChI=1S/C25H27FN2O3/c1-4-11-30-12-5-6-18-9-7-16(15-27-18)20-14-22(31-25(20,2)3)23-19-13-17(26)8-10-21(19)28-24(23)29/h7-10,13-15H,4-6,11-12H2,1-3H3,(H,28,29)/b23-22+
InChIKeyAKYWZKBKUPUHKP-GHVJWSGMSA-N
XLogP5.14
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.50
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[5,5-dimethyl-4-[6-(3-propoxypropyl)-3-pyridinyl]furan-2-ylidene]-5-fluoro-1H-indol-2-one?
The IUPAC name of (3E)-3-[5,5-dimethyl-4-[6-(3-propoxypropyl)-3-pyridinyl]furan-2-ylidene]-5-fluoro-1H-indol-2-one (CID 161347229) is (3E)-3-[5,5-dimethyl-4-[6-(3-propoxypropyl)-3-pyridinyl]furan-2-ylidene]-5-fluoro-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[5,5-dimethyl-4-[6-(3-propoxypropyl)-3-pyridinyl]furan-2-ylidene]-5-fluoro-1H-indol-2-one?
The canonical SMILES for (3E)-3-[5,5-dimethyl-4-[6-(3-propoxypropyl)-3-pyridinyl]furan-2-ylidene]-5-fluoro-1H-indol-2-one is CCCOCCCc1ccc(C2=C/C(=C3\C(=O)Nc4ccc(F)cc43)OC2(C)C)cn1.
What is the InChIKey of (3E)-3-[5,5-dimethyl-4-[6-(3-propoxypropyl)-3-pyridinyl]furan-2-ylidene]-5-fluoro-1H-indol-2-one?
The InChIKey is AKYWZKBKUPUHKP-GHVJWSGMSA-N. The full InChI is InChI=1S/C25H27FN2O3/c1-4-11-30-12-5-6-18-9-7-16(15-27-18)20-14-22(31-25(20,2)3)23-19-13-17(26)8-10-21(19)28-24(23)29/h7-10,13-15H,4-6,11-12H2,1-3H3,(H,28,29)/b23-22+.
What are the key properties of (3E)-3-[5,5-dimethyl-4-[6-(3-propoxypropyl)-3-pyridinyl]furan-2-ylidene]-5-fluoro-1H-indol-2-one?
(3E)-3-[5,5-dimethyl-4-[6-(3-propoxypropyl)-3-pyridinyl]furan-2-ylidene]-5-fluoro-1H-indol-2-one has a molecular weight of 422.50 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[5,5-dimethyl-4-[6-(3-propoxypropyl)-3-pyridinyl]furan-2-ylidene]-5-fluoro-1H-indol-2-one is sourced from PubChem (CID 161347229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).