ethyl 5-methoxy-1-prop-2-enylindole-2-carboxylate

C15H17NO3 — CID 71427681

IUPACethyl 5-methoxy-1-prop-2-enylindole-2-carboxylate
SMILESC=CCn1c(C(=O)OCC)cc2cc(OC)ccc21
InChIInChI=1S/C15H17NO3/c1-4-8-16-13-7-6-12(18-3)9-11(13)10-14(16)15(17)19-5-2/h4,6-7,9-10H,1,5,8H2,2-3H3
InChIKeySDEWFXCPSZMILH-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.01
Rot. Bonds5

About ethyl 5-methoxy-1-prop-2-enylindole-2-carboxylate

ethyl 5-methoxy-1-prop-2-enylindole-2-carboxylate (PubChem CID 71427681) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is ethyl 5-methoxy-1-prop-2-enylindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-methoxy-1-prop-2-enylindole-2-carboxylate
PubChem CID71427681
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Nameethyl 5-methoxy-1-prop-2-enylindole-2-carboxylate
SMILESC=CCn1c(C(=O)OCC)cc2cc(OC)ccc21
InChIInChI=1S/C15H17NO3/c1-4-8-16-13-7-6-12(18-3)9-11(13)10-14(16)15(17)19-5-2/h4,6-7,9-10H,1,5,8H2,2-3H3
InChIKeySDEWFXCPSZMILH-UHFFFAOYSA-N
XLogP3.01
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methoxy-1-prop-2-enylindole-2-carboxylate?
The IUPAC name of ethyl 5-methoxy-1-prop-2-enylindole-2-carboxylate (CID 71427681) is ethyl 5-methoxy-1-prop-2-enylindole-2-carboxylate.
What is the SMILES notation for ethyl 5-methoxy-1-prop-2-enylindole-2-carboxylate?
The canonical SMILES for ethyl 5-methoxy-1-prop-2-enylindole-2-carboxylate is C=CCn1c(C(=O)OCC)cc2cc(OC)ccc21.
What is the InChIKey of ethyl 5-methoxy-1-prop-2-enylindole-2-carboxylate?
The InChIKey is SDEWFXCPSZMILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-4-8-16-13-7-6-12(18-3)9-11(13)10-14(16)15(17)19-5-2/h4,6-7,9-10H,1,5,8H2,2-3H3.
What are the key properties of ethyl 5-methoxy-1-prop-2-enylindole-2-carboxylate?
ethyl 5-methoxy-1-prop-2-enylindole-2-carboxylate has a molecular weight of 259.31 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methoxy-1-prop-2-enylindole-2-carboxylate is sourced from PubChem (CID 71427681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).