dimethyl 2-buta-2,3-dienyl-2-[(5-fluoro-1-methylindol-2-yl)methyl]propanedioate

C19H20FNO4 — CID 102082697

IUPACdimethyl 2-buta-2,3-dienyl-2-[(5-fluoro-1-methylindol-2-yl)methyl]propanedioate
SMILESC=C=CCC(Cc1cc2cc(F)ccc2n1C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C19H20FNO4/c1-5-6-9-19(17(22)24-3,18(23)25-4)12-15-11-13-10-14(20)7-8-16(13)21(15)2/h6-8,10-11H,1,9,12H2,2-4H3
InChIKeyXXKOFANRTJSQSD-UHFFFAOYSA-N
MW345.37 g/mol
LogP2.92
Rot. Bonds6

About dimethyl 2-buta-2,3-dienyl-2-[(5-fluoro-1-methylindol-2-yl)methyl]propanedioate

dimethyl 2-buta-2,3-dienyl-2-[(5-fluoro-1-methylindol-2-yl)methyl]propanedioate (PubChem CID 102082697) has the molecular formula C19H20FNO4 and a molecular weight of 345.37 g/mol. Its IUPAC name is dimethyl 2-buta-2,3-dienyl-2-[(5-fluoro-1-methylindol-2-yl)methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-buta-2,3-dienyl-2-[(5-fluoro-1-methylindol-2-yl)methyl]propanedioate
PubChem CID102082697
Molecular FormulaC19H20FNO4
Molecular Weight345.37 g/mol
Exact Mass345.14
IUPAC Namedimethyl 2-buta-2,3-dienyl-2-[(5-fluoro-1-methylindol-2-yl)methyl]propanedioate
SMILESC=C=CCC(Cc1cc2cc(F)ccc2n1C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C19H20FNO4/c1-5-6-9-19(17(22)24-3,18(23)25-4)12-15-11-13-10-14(20)7-8-16(13)21(15)2/h6-8,10-11H,1,9,12H2,2-4H3
InChIKeyXXKOFANRTJSQSD-UHFFFAOYSA-N
XLogP2.92
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-buta-2,3-dienyl-2-[(5-fluoro-1-methylindol-2-yl)methyl]propanedioate?
The IUPAC name of dimethyl 2-buta-2,3-dienyl-2-[(5-fluoro-1-methylindol-2-yl)methyl]propanedioate (CID 102082697) is dimethyl 2-buta-2,3-dienyl-2-[(5-fluoro-1-methylindol-2-yl)methyl]propanedioate.
What is the SMILES notation for dimethyl 2-buta-2,3-dienyl-2-[(5-fluoro-1-methylindol-2-yl)methyl]propanedioate?
The canonical SMILES for dimethyl 2-buta-2,3-dienyl-2-[(5-fluoro-1-methylindol-2-yl)methyl]propanedioate is C=C=CCC(Cc1cc2cc(F)ccc2n1C)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-buta-2,3-dienyl-2-[(5-fluoro-1-methylindol-2-yl)methyl]propanedioate?
The InChIKey is XXKOFANRTJSQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO4/c1-5-6-9-19(17(22)24-3,18(23)25-4)12-15-11-13-10-14(20)7-8-16(13)21(15)2/h6-8,10-11H,1,9,12H2,2-4H3.
What are the key properties of dimethyl 2-buta-2,3-dienyl-2-[(5-fluoro-1-methylindol-2-yl)methyl]propanedioate?
dimethyl 2-buta-2,3-dienyl-2-[(5-fluoro-1-methylindol-2-yl)methyl]propanedioate has a molecular weight of 345.37 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-buta-2,3-dienyl-2-[(5-fluoro-1-methylindol-2-yl)methyl]propanedioate is sourced from PubChem (CID 102082697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).