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

C16H17NO4 — CID 13166911

IUPACethyl 3-(3-ethoxy-3-oxoprop-1-en-2-yl)-1H-indole-2-carboxylate
SMILESC=C(C(=O)OCC)c1c(C(=O)OCC)[nH]c2ccccc12
InChIInChI=1S/C16H17NO4/c1-4-20-15(18)10(3)13-11-8-6-7-9-12(11)17-14(13)16(19)21-5-2/h6-9,17H,3-5H2,1-2H3
InChIKeyBMPKMWPCRVZZIT-UHFFFAOYSA-N
MW287.31 g/mol
LogP2.92
Rot. Bonds5

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

ethyl 3-(3-ethoxy-3-oxoprop-1-en-2-yl)-1H-indole-2-carboxylate (PubChem CID 13166911) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is ethyl 3-(3-ethoxy-3-oxoprop-1-en-2-yl)-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-ethoxy-3-oxoprop-1-en-2-yl)-1H-indole-2-carboxylate
PubChem CID13166911
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Nameethyl 3-(3-ethoxy-3-oxoprop-1-en-2-yl)-1H-indole-2-carboxylate
SMILESC=C(C(=O)OCC)c1c(C(=O)OCC)[nH]c2ccccc12
InChIInChI=1S/C16H17NO4/c1-4-20-15(18)10(3)13-11-8-6-7-9-12(11)17-14(13)16(19)21-5-2/h6-9,17H,3-5H2,1-2H3
InChIKeyBMPKMWPCRVZZIT-UHFFFAOYSA-N
XLogP2.92
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.92
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

ethyl 3-(3-ethoxy-3-oxoprop-1-en-2-yl)-5-fluoro-1H-indole-2-carboxylate
CID 18780544
ethyl 2-acetyl-1H-indole-3-carboxylate
CID 71162213
ethyl 2-amino-1H-indole-3-carboxylate
CID 1476606
ethyl 3-propan-2-yloxy-1H-indole-2-carboxylate
CID 67372347
ethyl 3-(2-ethoxy-2-oxoethyl)-1H-indole-2-carboxylate
CID 11821846
methyl 3-propanoyl-1H-indole-2-carboxylate
CID 23245117
ethyl 2-(2-tert-butyl-1H-indol-3-yl)-2-oxoacetate
CID 12904507
ethyl 3-(3-oxobutyl)-1H-indole-2-carboxylate
CID 11974884
ethyl 3-(1,2-dihydroxyethyl)-1H-indole-2-carboxylate
CID 100944788
2-(2-ethoxycarbonyl-1H-indol-3-yl)ethylazanium chloride
CID 16641200
ethyl 3-(1-ethoxyethylideneamino)-1H-indole-2-carboxylate
CID 11065638
ethyl 3-[2-(dimethylamino)ethyl]-1H-indole-2-carboxylate
CID 11747350

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-ethoxy-3-oxoprop-1-en-2-yl)-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-(3-ethoxy-3-oxoprop-1-en-2-yl)-1H-indole-2-carboxylate (CID 13166911) is ethyl 3-(3-ethoxy-3-oxoprop-1-en-2-yl)-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-(3-ethoxy-3-oxoprop-1-en-2-yl)-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-(3-ethoxy-3-oxoprop-1-en-2-yl)-1H-indole-2-carboxylate is C=C(C(=O)OCC)c1c(C(=O)OCC)[nH]c2ccccc12.
What is the InChIKey of ethyl 3-(3-ethoxy-3-oxoprop-1-en-2-yl)-1H-indole-2-carboxylate?
The InChIKey is BMPKMWPCRVZZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-4-20-15(18)10(3)13-11-8-6-7-9-12(11)17-14(13)16(19)21-5-2/h6-9,17H,3-5H2,1-2H3.
What are the key properties of ethyl 3-(3-ethoxy-3-oxoprop-1-en-2-yl)-1H-indole-2-carboxylate?
ethyl 3-(3-ethoxy-3-oxoprop-1-en-2-yl)-1H-indole-2-carboxylate has a molecular weight of 287.31 g/mol, XLogP of 2.92, 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)-1H-indole-2-carboxylate is sourced from PubChem (CID 13166911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).