methyl 3-[(E)-3-oxobut-1-enyl]-1H-indole-6-carboxylate

C14H13NO3 — CID 22627427

IUPACmethyl 3-[(E)-3-oxobut-1-enyl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(/C=C/C(C)=O)c[nH]c2c1
InChIInChI=1S/C14H13NO3/c1-9(16)3-4-11-8-15-13-7-10(14(17)18-2)5-6-12(11)13/h3-8,15H,1-2H3/b4-3+
InChIKeyGURQIKQTTSRJMB-ONEGZZNKSA-N
MW243.26 g/mol
LogP2.56
Rot. Bonds3

About methyl 3-[(E)-3-oxobut-1-enyl]-1H-indole-6-carboxylate

methyl 3-[(E)-3-oxobut-1-enyl]-1H-indole-6-carboxylate (PubChem CID 22627427) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is methyl 3-[(E)-3-oxobut-1-enyl]-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(E)-3-oxobut-1-enyl]-1H-indole-6-carboxylate
PubChem CID22627427
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Namemethyl 3-[(E)-3-oxobut-1-enyl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(/C=C/C(C)=O)c[nH]c2c1
InChIInChI=1S/C14H13NO3/c1-9(16)3-4-11-8-15-13-7-10(14(17)18-2)5-6-12(11)13/h3-8,15H,1-2H3/b4-3+
InChIKeyGURQIKQTTSRJMB-ONEGZZNKSA-N
XLogP2.56
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(E)-3-oxobut-1-enyl]-1H-indole-6-carboxylate?
The IUPAC name of methyl 3-[(E)-3-oxobut-1-enyl]-1H-indole-6-carboxylate (CID 22627427) is methyl 3-[(E)-3-oxobut-1-enyl]-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 3-[(E)-3-oxobut-1-enyl]-1H-indole-6-carboxylate?
The canonical SMILES for methyl 3-[(E)-3-oxobut-1-enyl]-1H-indole-6-carboxylate is COC(=O)c1ccc2c(/C=C/C(C)=O)c[nH]c2c1.
What is the InChIKey of methyl 3-[(E)-3-oxobut-1-enyl]-1H-indole-6-carboxylate?
The InChIKey is GURQIKQTTSRJMB-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H13NO3/c1-9(16)3-4-11-8-15-13-7-10(14(17)18-2)5-6-12(11)13/h3-8,15H,1-2H3/b4-3+.
What are the key properties of methyl 3-[(E)-3-oxobut-1-enyl]-1H-indole-6-carboxylate?
methyl 3-[(E)-3-oxobut-1-enyl]-1H-indole-6-carboxylate has a molecular weight of 243.26 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(E)-3-oxobut-1-enyl]-1H-indole-6-carboxylate is sourced from PubChem (CID 22627427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).