ethyl 3-[1,3-bis(2-ethoxy-2-oxoethyl)-7-fluoroindol-2-yl]propanoate

C21H26FNO6 — CID 145226825

IUPACethyl 3-[1,3-bis(2-ethoxy-2-oxoethyl)-7-fluoroindol-2-yl]propanoate
SMILESCCOC(=O)CCc1c(CC(=O)OCC)c2cccc(F)c2n1CC(=O)OCC
InChIInChI=1S/C21H26FNO6/c1-4-27-18(24)11-10-17-15(12-19(25)28-5-2)14-8-7-9-16(22)21(14)23(17)13-20(26)29-6-3/h7-9H,4-6,10-13H2,1-3H3
InChIKeyFWADVZQYCQCQNJ-UHFFFAOYSA-N
MW407.44 g/mol
LogP2.94
Rot. Bonds10

About ethyl 3-[1,3-bis(2-ethoxy-2-oxoethyl)-7-fluoroindol-2-yl]propanoate

ethyl 3-[1,3-bis(2-ethoxy-2-oxoethyl)-7-fluoroindol-2-yl]propanoate (PubChem CID 145226825) has the molecular formula C21H26FNO6 and a molecular weight of 407.44 g/mol. Its IUPAC name is ethyl 3-[1,3-bis(2-ethoxy-2-oxoethyl)-7-fluoroindol-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[1,3-bis(2-ethoxy-2-oxoethyl)-7-fluoroindol-2-yl]propanoate
PubChem CID145226825
Molecular FormulaC21H26FNO6
Molecular Weight407.44 g/mol
Exact Mass407.17
IUPAC Nameethyl 3-[1,3-bis(2-ethoxy-2-oxoethyl)-7-fluoroindol-2-yl]propanoate
SMILESCCOC(=O)CCc1c(CC(=O)OCC)c2cccc(F)c2n1CC(=O)OCC
InChIInChI=1S/C21H26FNO6/c1-4-27-18(24)11-10-17-15(12-19(25)28-5-2)14-8-7-9-16(22)21(14)23(17)13-20(26)29-6-3/h7-9H,4-6,10-13H2,1-3H3
InChIKeyFWADVZQYCQCQNJ-UHFFFAOYSA-N
XLogP2.94
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(2-fluoro-6-methoxyphenyl)propanoate
CID 134640472
ethyl 3-(2-amino-6-fluorophenyl)propanoate
CID 174546302
ethyl 2-(4-fluoronaphthalen-1-yl)acetate
CID 131631742
ethyl 2-(2,5-dimethylpyrrol-1-yl)acetate
CID 12894114
ethyl 2-[7-fluoro-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide
CID 71552751
3-(1-ethyl-8-fluoro-2-methyl-4-oxoquinolin-3-yl)propanoic acid
CID 82248609
ethyl 4-[7-[2-(4-acetyloxyphenyl)ethenyl]-1-(2-ethoxy-2-oxoethyl)-2-methylindol-3-yl]butanoate
CID 66739197
2-[2-(3-ethoxy-3-oxopropyl)-6-fluorophenyl]-2-hydroxyacetic acid
CID 118847911
ethyl 2-(1-ethyl-7-fluoro-3-methylindol-2-yl)-2-oxoacetate
CID 115072826
2-[2-(3-ethoxy-3-oxopropyl)-6-methylphenyl]acetic acid
CID 134614862
ethyl 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetate
CID 58788309
ethyl 2-[4-fluoro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4108067

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1,3-bis(2-ethoxy-2-oxoethyl)-7-fluoroindol-2-yl]propanoate?
The IUPAC name of ethyl 3-[1,3-bis(2-ethoxy-2-oxoethyl)-7-fluoroindol-2-yl]propanoate (CID 145226825) is ethyl 3-[1,3-bis(2-ethoxy-2-oxoethyl)-7-fluoroindol-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[1,3-bis(2-ethoxy-2-oxoethyl)-7-fluoroindol-2-yl]propanoate?
The canonical SMILES for ethyl 3-[1,3-bis(2-ethoxy-2-oxoethyl)-7-fluoroindol-2-yl]propanoate is CCOC(=O)CCc1c(CC(=O)OCC)c2cccc(F)c2n1CC(=O)OCC.
What is the InChIKey of ethyl 3-[1,3-bis(2-ethoxy-2-oxoethyl)-7-fluoroindol-2-yl]propanoate?
The InChIKey is FWADVZQYCQCQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO6/c1-4-27-18(24)11-10-17-15(12-19(25)28-5-2)14-8-7-9-16(22)21(14)23(17)13-20(26)29-6-3/h7-9H,4-6,10-13H2,1-3H3.
What are the key properties of ethyl 3-[1,3-bis(2-ethoxy-2-oxoethyl)-7-fluoroindol-2-yl]propanoate?
ethyl 3-[1,3-bis(2-ethoxy-2-oxoethyl)-7-fluoroindol-2-yl]propanoate has a molecular weight of 407.44 g/mol, XLogP of 2.94, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1,3-bis(2-ethoxy-2-oxoethyl)-7-fluoroindol-2-yl]propanoate is sourced from PubChem (CID 145226825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).