(3E)-3-[[4-[3-(diethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-5-fluoro-1H-indol-2-one

C27H29FN2O2 — CID 52942593

IUPAC(3E)-3-[[4-[3-(diethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-5-fluoro-1H-indol-2-one
SMILESCCN(CC)CCCOc1ccccc2c(/C=C3/C(=O)Nc4ccc(F)cc43)cc(C)c1-2
InChIInChI=1S/C27H29FN2O2/c1-4-30(5-2)13-8-14-32-25-10-7-6-9-21-19(15-18(3)26(21)25)16-23-22-17-20(28)11-12-24(22)29-27(23)31/h6-7,9-12,15-17H,4-5,8,13-14H2,1-3H3,(H,29,31)/b23-16+
InChIKeyFDSSIMWUNGQCAX-XQNSMLJCSA-N
MW432.54 g/mol
LogP5.84
Rot. Bonds8

About (3E)-3-[[4-[3-(diethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-5-fluoro-1H-indol-2-one

(3E)-3-[[4-[3-(diethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-5-fluoro-1H-indol-2-one (PubChem CID 52942593) has the molecular formula C27H29FN2O2 and a molecular weight of 432.54 g/mol. Its IUPAC name is (3E)-3-[[4-[3-(diethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-5-fluoro-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[[4-[3-(diethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-5-fluoro-1H-indol-2-one
PubChem CID52942593
Molecular FormulaC27H29FN2O2
Molecular Weight432.54 g/mol
Exact Mass432.22
IUPAC Name(3E)-3-[[4-[3-(diethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-5-fluoro-1H-indol-2-one
SMILESCCN(CC)CCCOc1ccccc2c(/C=C3/C(=O)Nc4ccc(F)cc43)cc(C)c1-2
InChIInChI=1S/C27H29FN2O2/c1-4-30(5-2)13-8-14-32-25-10-7-6-9-21-19(15-18(3)26(21)25)16-23-22-17-20(28)11-12-24(22)29-27(23)31/h6-7,9-12,15-17H,4-5,8,13-14H2,1-3H3,(H,29,31)/b23-16+
InChIKeyFDSSIMWUNGQCAX-XQNSMLJCSA-N
XLogP5.84
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.54
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[[4-[3-(diethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-5-fluoro-1H-indol-2-one?
The IUPAC name of (3E)-3-[[4-[3-(diethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-5-fluoro-1H-indol-2-one (CID 52942593) is (3E)-3-[[4-[3-(diethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-5-fluoro-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[[4-[3-(diethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-5-fluoro-1H-indol-2-one?
The canonical SMILES for (3E)-3-[[4-[3-(diethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-5-fluoro-1H-indol-2-one is CCN(CC)CCCOc1ccccc2c(/C=C3/C(=O)Nc4ccc(F)cc43)cc(C)c1-2.
What is the InChIKey of (3E)-3-[[4-[3-(diethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-5-fluoro-1H-indol-2-one?
The InChIKey is FDSSIMWUNGQCAX-XQNSMLJCSA-N. The full InChI is InChI=1S/C27H29FN2O2/c1-4-30(5-2)13-8-14-32-25-10-7-6-9-21-19(15-18(3)26(21)25)16-23-22-17-20(28)11-12-24(22)29-27(23)31/h6-7,9-12,15-17H,4-5,8,13-14H2,1-3H3,(H,29,31)/b23-16+.
What are the key properties of (3E)-3-[[4-[3-(diethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-5-fluoro-1H-indol-2-one?
(3E)-3-[[4-[3-(diethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-5-fluoro-1H-indol-2-one has a molecular weight of 432.54 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-[3-(diethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-5-fluoro-1H-indol-2-one is sourced from PubChem (CID 52942593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).