ethyl 5-methoxy-3-methyl-1H-indole-2-carboxylate

C13H15NO3 — CID 604590

IUPACethyl 5-methoxy-3-methyl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(OC)cc2c1C
InChIInChI=1S/C13H15NO3/c1-4-17-13(15)12-8(2)10-7-9(16-3)5-6-11(10)14-12/h5-7,14H,4H2,1-3H3
InChIKeyMZBGNUFRAXDPAT-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.66
Rot. Bonds3

About ethyl 5-methoxy-3-methyl-1H-indole-2-carboxylate

ethyl 5-methoxy-3-methyl-1H-indole-2-carboxylate (PubChem CID 604590) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is ethyl 5-methoxy-3-methyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-methoxy-3-methyl-1H-indole-2-carboxylate
PubChem CID604590
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Nameethyl 5-methoxy-3-methyl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(OC)cc2c1C
InChIInChI=1S/C13H15NO3/c1-4-17-13(15)12-8(2)10-7-9(16-3)5-6-11(10)14-12/h5-7,14H,4H2,1-3H3
InChIKeyMZBGNUFRAXDPAT-UHFFFAOYSA-N
XLogP2.66
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methoxy-3-methyl-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-methoxy-3-methyl-1H-indole-2-carboxylate (CID 604590) is ethyl 5-methoxy-3-methyl-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-methoxy-3-methyl-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-methoxy-3-methyl-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(OC)cc2c1C.
What is the InChIKey of ethyl 5-methoxy-3-methyl-1H-indole-2-carboxylate?
The InChIKey is MZBGNUFRAXDPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-4-17-13(15)12-8(2)10-7-9(16-3)5-6-11(10)14-12/h5-7,14H,4H2,1-3H3.
What are the key properties of ethyl 5-methoxy-3-methyl-1H-indole-2-carboxylate?
ethyl 5-methoxy-3-methyl-1H-indole-2-carboxylate has a molecular weight of 233.27 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methoxy-3-methyl-1H-indole-2-carboxylate is sourced from PubChem (CID 604590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).