ethyl 7-amino-5-(3-methylsulfanylpropoxy)-1H-indole-2-carboxylate

C15H20N2O3S — CID 59135848

IUPACethyl 7-amino-5-(3-methylsulfanylpropoxy)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(OCCCSC)cc(N)c2[nH]1
InChIInChI=1S/C15H20N2O3S/c1-3-19-15(18)13-8-10-7-11(20-5-4-6-21-2)9-12(16)14(10)17-13/h7-9,17H,3-6,16H2,1-2H3
InChIKeyXVBILZWYOUULFJ-UHFFFAOYSA-N
MW308.40 g/mol
LogP3.06
Rot. Bonds7

About ethyl 7-amino-5-(3-methylsulfanylpropoxy)-1H-indole-2-carboxylate

ethyl 7-amino-5-(3-methylsulfanylpropoxy)-1H-indole-2-carboxylate (PubChem CID 59135848) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is ethyl 7-amino-5-(3-methylsulfanylpropoxy)-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-amino-5-(3-methylsulfanylpropoxy)-1H-indole-2-carboxylate
PubChem CID59135848
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Nameethyl 7-amino-5-(3-methylsulfanylpropoxy)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(OCCCSC)cc(N)c2[nH]1
InChIInChI=1S/C15H20N2O3S/c1-3-19-15(18)13-8-10-7-11(20-5-4-6-21-2)9-12(16)14(10)17-13/h7-9,17H,3-6,16H2,1-2H3
InChIKeyXVBILZWYOUULFJ-UHFFFAOYSA-N
XLogP3.06
TPSA77.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-amino-5-(3-methylsulfanylpropoxy)-1H-indole-2-carboxylate?
The IUPAC name of ethyl 7-amino-5-(3-methylsulfanylpropoxy)-1H-indole-2-carboxylate (CID 59135848) is ethyl 7-amino-5-(3-methylsulfanylpropoxy)-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 7-amino-5-(3-methylsulfanylpropoxy)-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 7-amino-5-(3-methylsulfanylpropoxy)-1H-indole-2-carboxylate is CCOC(=O)c1cc2cc(OCCCSC)cc(N)c2[nH]1.
What is the InChIKey of ethyl 7-amino-5-(3-methylsulfanylpropoxy)-1H-indole-2-carboxylate?
The InChIKey is XVBILZWYOUULFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-3-19-15(18)13-8-10-7-11(20-5-4-6-21-2)9-12(16)14(10)17-13/h7-9,17H,3-6,16H2,1-2H3.
What are the key properties of ethyl 7-amino-5-(3-methylsulfanylpropoxy)-1H-indole-2-carboxylate?
ethyl 7-amino-5-(3-methylsulfanylpropoxy)-1H-indole-2-carboxylate has a molecular weight of 308.40 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-amino-5-(3-methylsulfanylpropoxy)-1H-indole-2-carboxylate is sourced from PubChem (CID 59135848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).