methyl 5-formylindole-1-carboxylate

C11H9NO3 — CID 59927720

IUPACmethyl 5-formylindole-1-carboxylate
SMILESCOC(=O)n1ccc2cc(C=O)ccc21
InChIInChI=1S/C11H9NO3/c1-15-11(14)12-5-4-9-6-8(7-13)2-3-10(9)12/h2-7H,1H3
InChIKeyNZGUZGOTWPYACK-UHFFFAOYSA-N
MW203.20 g/mol
LogP2.07
Rot. Bonds1

About methyl 5-formylindole-1-carboxylate

methyl 5-formylindole-1-carboxylate (PubChem CID 59927720) has the molecular formula C11H9NO3 and a molecular weight of 203.20 g/mol. Its IUPAC name is methyl 5-formylindole-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-formylindole-1-carboxylate
PubChem CID59927720
Molecular FormulaC11H9NO3
Molecular Weight203.20 g/mol
Exact Mass203.06
IUPAC Namemethyl 5-formylindole-1-carboxylate
SMILESCOC(=O)n1ccc2cc(C=O)ccc21
InChIInChI=1S/C11H9NO3/c1-15-11(14)12-5-4-9-6-8(7-13)2-3-10(9)12/h2-7H,1H3
InChIKeyNZGUZGOTWPYACK-UHFFFAOYSA-N
XLogP2.07
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-formylindole-1-carboxylate?
The IUPAC name of methyl 5-formylindole-1-carboxylate (CID 59927720) is methyl 5-formylindole-1-carboxylate.
What is the SMILES notation for methyl 5-formylindole-1-carboxylate?
The canonical SMILES for methyl 5-formylindole-1-carboxylate is COC(=O)n1ccc2cc(C=O)ccc21.
What is the InChIKey of methyl 5-formylindole-1-carboxylate?
The InChIKey is NZGUZGOTWPYACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3/c1-15-11(14)12-5-4-9-6-8(7-13)2-3-10(9)12/h2-7H,1H3.
What are the key properties of methyl 5-formylindole-1-carboxylate?
methyl 5-formylindole-1-carboxylate has a molecular weight of 203.20 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-formylindole-1-carboxylate is sourced from PubChem (CID 59927720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).