ethyl 7-amino-5-(methylsulfanylmethoxy)-1H-indole-2-carboxylate

C13H16N2O3S — CID 59428733

IUPACethyl 7-amino-5-(methylsulfanylmethoxy)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(OCSC)cc(N)c2[nH]1
InChIInChI=1S/C13H16N2O3S/c1-3-17-13(16)11-5-8-4-9(18-7-19-2)6-10(14)12(8)15-11/h4-6,15H,3,7,14H2,1-2H3
InChIKeyZCJGSGCOBQPKLU-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.63
Rot. Bonds5

About ethyl 7-amino-5-(methylsulfanylmethoxy)-1H-indole-2-carboxylate

ethyl 7-amino-5-(methylsulfanylmethoxy)-1H-indole-2-carboxylate (PubChem CID 59428733) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is ethyl 7-amino-5-(methylsulfanylmethoxy)-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-amino-5-(methylsulfanylmethoxy)-1H-indole-2-carboxylate
PubChem CID59428733
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Nameethyl 7-amino-5-(methylsulfanylmethoxy)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(OCSC)cc(N)c2[nH]1
InChIInChI=1S/C13H16N2O3S/c1-3-17-13(16)11-5-8-4-9(18-7-19-2)6-10(14)12(8)15-11/h4-6,15H,3,7,14H2,1-2H3
InChIKeyZCJGSGCOBQPKLU-UHFFFAOYSA-N
XLogP2.63
TPSA77.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-amino-5-(methylsulfanylmethoxy)-1H-indole-2-carboxylate?
The IUPAC name of ethyl 7-amino-5-(methylsulfanylmethoxy)-1H-indole-2-carboxylate (CID 59428733) is ethyl 7-amino-5-(methylsulfanylmethoxy)-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 7-amino-5-(methylsulfanylmethoxy)-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 7-amino-5-(methylsulfanylmethoxy)-1H-indole-2-carboxylate is CCOC(=O)c1cc2cc(OCSC)cc(N)c2[nH]1.
What is the InChIKey of ethyl 7-amino-5-(methylsulfanylmethoxy)-1H-indole-2-carboxylate?
The InChIKey is ZCJGSGCOBQPKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-3-17-13(16)11-5-8-4-9(18-7-19-2)6-10(14)12(8)15-11/h4-6,15H,3,7,14H2,1-2H3.
What are the key properties of ethyl 7-amino-5-(methylsulfanylmethoxy)-1H-indole-2-carboxylate?
ethyl 7-amino-5-(methylsulfanylmethoxy)-1H-indole-2-carboxylate has a molecular weight of 280.35 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-amino-5-(methylsulfanylmethoxy)-1H-indole-2-carboxylate is sourced from PubChem (CID 59428733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).