3-[1-[5-(dimethylamino)-1,2-dimethylindol-3-yl]ethylidene]-4-propan-2-ylideneoxolane-2,5-dione

C21H24N2O3 — CID 85068989

IUPAC3-[1-[5-(dimethylamino)-1,2-dimethylindol-3-yl]ethylidene]-4-propan-2-ylideneoxolane-2,5-dione
SMILESCC(C)=C1C(=O)OC(=O)C1=C(C)c1c(C)n(C)c2ccc(N(C)C)cc12
InChIInChI=1S/C21H24N2O3/c1-11(2)17-19(21(25)26-20(17)24)12(3)18-13(4)23(7)16-9-8-14(22(5)6)10-15(16)18/h8-10H,1-7H3
InChIKeyVZENZIJPRPQKFH-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.75
Rot. Bonds2

About 3-[1-[5-(dimethylamino)-1,2-dimethylindol-3-yl]ethylidene]-4-propan-2-ylideneoxolane-2,5-dione

3-[1-[5-(dimethylamino)-1,2-dimethylindol-3-yl]ethylidene]-4-propan-2-ylideneoxolane-2,5-dione (PubChem CID 85068989) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 3-[1-[5-(dimethylamino)-1,2-dimethylindol-3-yl]ethylidene]-4-propan-2-ylideneoxolane-2,5-dione.

Molecular Properties

Compound Name3-[1-[5-(dimethylamino)-1,2-dimethylindol-3-yl]ethylidene]-4-propan-2-ylideneoxolane-2,5-dione
PubChem CID85068989
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name3-[1-[5-(dimethylamino)-1,2-dimethylindol-3-yl]ethylidene]-4-propan-2-ylideneoxolane-2,5-dione
SMILESCC(C)=C1C(=O)OC(=O)C1=C(C)c1c(C)n(C)c2ccc(N(C)C)cc12
InChIInChI=1S/C21H24N2O3/c1-11(2)17-19(21(25)26-20(17)24)12(3)18-13(4)23(7)16-9-8-14(22(5)6)10-15(16)18/h8-10H,1-7H3
InChIKeyVZENZIJPRPQKFH-UHFFFAOYSA-N
XLogP3.75
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-(dimethylamino)-1,2-dimethylindol-3-yl]ethylidene]-4-propan-2-ylideneoxolane-2,5-dione?
The IUPAC name of 3-[1-[5-(dimethylamino)-1,2-dimethylindol-3-yl]ethylidene]-4-propan-2-ylideneoxolane-2,5-dione (CID 85068989) is 3-[1-[5-(dimethylamino)-1,2-dimethylindol-3-yl]ethylidene]-4-propan-2-ylideneoxolane-2,5-dione.
What is the SMILES notation for 3-[1-[5-(dimethylamino)-1,2-dimethylindol-3-yl]ethylidene]-4-propan-2-ylideneoxolane-2,5-dione?
The canonical SMILES for 3-[1-[5-(dimethylamino)-1,2-dimethylindol-3-yl]ethylidene]-4-propan-2-ylideneoxolane-2,5-dione is CC(C)=C1C(=O)OC(=O)C1=C(C)c1c(C)n(C)c2ccc(N(C)C)cc12.
What is the InChIKey of 3-[1-[5-(dimethylamino)-1,2-dimethylindol-3-yl]ethylidene]-4-propan-2-ylideneoxolane-2,5-dione?
The InChIKey is VZENZIJPRPQKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-11(2)17-19(21(25)26-20(17)24)12(3)18-13(4)23(7)16-9-8-14(22(5)6)10-15(16)18/h8-10H,1-7H3.
What are the key properties of 3-[1-[5-(dimethylamino)-1,2-dimethylindol-3-yl]ethylidene]-4-propan-2-ylideneoxolane-2,5-dione?
3-[1-[5-(dimethylamino)-1,2-dimethylindol-3-yl]ethylidene]-4-propan-2-ylideneoxolane-2,5-dione has a molecular weight of 352.43 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-(dimethylamino)-1,2-dimethylindol-3-yl]ethylidene]-4-propan-2-ylideneoxolane-2,5-dione is sourced from PubChem (CID 85068989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).