dimethyl 2-[(5-fluoro-1-methylindol-2-yl)methyl]-2-prop-2-enylpropanedioate

C18H20FNO4 — CID 101402230

IUPACdimethyl 2-[(5-fluoro-1-methylindol-2-yl)methyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(Cc1cc2cc(F)ccc2n1C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C18H20FNO4/c1-5-8-18(16(21)23-3,17(22)24-4)11-14-10-12-9-13(19)6-7-15(12)20(14)2/h5-7,9-10H,1,8,11H2,2-4H3
InChIKeyANZVWBUVKUOGFA-UHFFFAOYSA-N
MW333.36 g/mol
LogP2.77
Rot. Bonds6

About dimethyl 2-[(5-fluoro-1-methylindol-2-yl)methyl]-2-prop-2-enylpropanedioate

dimethyl 2-[(5-fluoro-1-methylindol-2-yl)methyl]-2-prop-2-enylpropanedioate (PubChem CID 101402230) has the molecular formula C18H20FNO4 and a molecular weight of 333.36 g/mol. Its IUPAC name is dimethyl 2-[(5-fluoro-1-methylindol-2-yl)methyl]-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-[(5-fluoro-1-methylindol-2-yl)methyl]-2-prop-2-enylpropanedioate
PubChem CID101402230
Molecular FormulaC18H20FNO4
Molecular Weight333.36 g/mol
Exact Mass333.14
IUPAC Namedimethyl 2-[(5-fluoro-1-methylindol-2-yl)methyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(Cc1cc2cc(F)ccc2n1C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C18H20FNO4/c1-5-8-18(16(21)23-3,17(22)24-4)11-14-10-12-9-13(19)6-7-15(12)20(14)2/h5-7,9-10H,1,8,11H2,2-4H3
InChIKeyANZVWBUVKUOGFA-UHFFFAOYSA-N
XLogP2.77
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(5-fluoro-1-methylindol-2-yl)methyl]-2-prop-2-enylpropanedioate?
The IUPAC name of dimethyl 2-[(5-fluoro-1-methylindol-2-yl)methyl]-2-prop-2-enylpropanedioate (CID 101402230) is dimethyl 2-[(5-fluoro-1-methylindol-2-yl)methyl]-2-prop-2-enylpropanedioate.
What is the SMILES notation for dimethyl 2-[(5-fluoro-1-methylindol-2-yl)methyl]-2-prop-2-enylpropanedioate?
The canonical SMILES for dimethyl 2-[(5-fluoro-1-methylindol-2-yl)methyl]-2-prop-2-enylpropanedioate is C=CCC(Cc1cc2cc(F)ccc2n1C)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(5-fluoro-1-methylindol-2-yl)methyl]-2-prop-2-enylpropanedioate?
The InChIKey is ANZVWBUVKUOGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO4/c1-5-8-18(16(21)23-3,17(22)24-4)11-14-10-12-9-13(19)6-7-15(12)20(14)2/h5-7,9-10H,1,8,11H2,2-4H3.
What are the key properties of dimethyl 2-[(5-fluoro-1-methylindol-2-yl)methyl]-2-prop-2-enylpropanedioate?
dimethyl 2-[(5-fluoro-1-methylindol-2-yl)methyl]-2-prop-2-enylpropanedioate has a molecular weight of 333.36 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(5-fluoro-1-methylindol-2-yl)methyl]-2-prop-2-enylpropanedioate is sourced from PubChem (CID 101402230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).