ethyl 3-(3-ethoxy-3-oxoprop-1-en-2-yl)-5-fluoro-1H-indole-2-carboxylate

C16H16FNO4 — CID 18780544

IUPACethyl 3-(3-ethoxy-3-oxoprop-1-en-2-yl)-5-fluoro-1H-indole-2-carboxylate
SMILESC=C(C(=O)OCC)c1c(C(=O)OCC)[nH]c2ccc(F)cc12
InChIInChI=1S/C16H16FNO4/c1-4-21-15(19)9(3)13-11-8-10(17)6-7-12(11)18-14(13)16(20)22-5-2/h6-8,18H,3-5H2,1-2H3
InChIKeyQYKKURCHDGEGQC-UHFFFAOYSA-N
MW305.31 g/mol
LogP3.06
Rot. Bonds5

About ethyl 3-(3-ethoxy-3-oxoprop-1-en-2-yl)-5-fluoro-1H-indole-2-carboxylate

ethyl 3-(3-ethoxy-3-oxoprop-1-en-2-yl)-5-fluoro-1H-indole-2-carboxylate (PubChem CID 18780544) has the molecular formula C16H16FNO4 and a molecular weight of 305.31 g/mol. Its IUPAC name is ethyl 3-(3-ethoxy-3-oxoprop-1-en-2-yl)-5-fluoro-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-ethoxy-3-oxoprop-1-en-2-yl)-5-fluoro-1H-indole-2-carboxylate
PubChem CID18780544
Molecular FormulaC16H16FNO4
Molecular Weight305.31 g/mol
Exact Mass305.11
IUPAC Nameethyl 3-(3-ethoxy-3-oxoprop-1-en-2-yl)-5-fluoro-1H-indole-2-carboxylate
SMILESC=C(C(=O)OCC)c1c(C(=O)OCC)[nH]c2ccc(F)cc12
InChIInChI=1S/C16H16FNO4/c1-4-21-15(19)9(3)13-11-8-10(17)6-7-12(11)18-14(13)16(20)22-5-2/h6-8,18H,3-5H2,1-2H3
InChIKeyQYKKURCHDGEGQC-UHFFFAOYSA-N
XLogP3.06
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-O-ethyl 3-O-methyl 5-fluoro-1H-indole-2,3-dicarboxylate
CID 138980470
ethyl 3-(3-ethoxy-3-oxoprop-1-en-2-yl)-1H-indole-2-carboxylate
CID 13166911
ethyl 3-ethyl-5-fluoro-1H-indole-2-carboxylate
CID 18986264
ethyl 6-fluoro-4-oxo-1H-quinoline-2-carboxylate
CID 22425219
ethyl 3-[bis(methoxycarbonylamino)methylideneamino]-5-fluoro-1H-indole-2-carboxylate
CID 177265540
ethyl 3-(ethylcarbamothioylamino)-5-fluoro-1H-indole-2-carboxylate
CID 947424
ethyl 2-(6-fluoro-4-oxo-1H-quinolin-2-yl)acetate
CID 23992270
ethyl 5-fluoro-3-[(2-morpholin-4-ium-4-ylacetyl)amino]-1H-indole-2-carboxylate
CID 6944328
1-(5-fluoro-3-methyl-1H-indol-2-yl)butan-1-one
CID 162435460
ethyl 5-hydroxy-3-methyl-1H-indole-2-carboxylate
CID 68865271
5-fluoro-3-methyl-1H-indole-2-carboxylic acid
CID 1132967
ethyl 5-cyano-3-fluoro-1H-indole-2-carboxylate
CID 71235439

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-ethoxy-3-oxoprop-1-en-2-yl)-5-fluoro-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-(3-ethoxy-3-oxoprop-1-en-2-yl)-5-fluoro-1H-indole-2-carboxylate (CID 18780544) is ethyl 3-(3-ethoxy-3-oxoprop-1-en-2-yl)-5-fluoro-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-(3-ethoxy-3-oxoprop-1-en-2-yl)-5-fluoro-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-(3-ethoxy-3-oxoprop-1-en-2-yl)-5-fluoro-1H-indole-2-carboxylate is C=C(C(=O)OCC)c1c(C(=O)OCC)[nH]c2ccc(F)cc12.
What is the InChIKey of ethyl 3-(3-ethoxy-3-oxoprop-1-en-2-yl)-5-fluoro-1H-indole-2-carboxylate?
The InChIKey is QYKKURCHDGEGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO4/c1-4-21-15(19)9(3)13-11-8-10(17)6-7-12(11)18-14(13)16(20)22-5-2/h6-8,18H,3-5H2,1-2H3.
What are the key properties of ethyl 3-(3-ethoxy-3-oxoprop-1-en-2-yl)-5-fluoro-1H-indole-2-carboxylate?
ethyl 3-(3-ethoxy-3-oxoprop-1-en-2-yl)-5-fluoro-1H-indole-2-carboxylate has a molecular weight of 305.31 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-ethoxy-3-oxoprop-1-en-2-yl)-5-fluoro-1H-indole-2-carboxylate is sourced from PubChem (CID 18780544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).