ethyl 7-amino-5-(methylsulfanylmethoxy)-1H-indole-2-carboxylate;methane;1H-pyridine-2-thione;tetrahydrate

C19H33N3O7S2 — CID 157146785

IUPACethyl 7-amino-5-(methylsulfanylmethoxy)-1H-indole-2-carboxylate;methane;1H-pyridine-2-thione;tetrahydrate
SMILESC.CCOC(=O)c1cc2cc(OCSC)cc(N)c2[nH]1.O.O.O.O.S=c1cccc[nH]1
InChIInChI=1S/C13H16N2O3S.C5H5NS.CH4.4H2O/c1-3-17-13(16)11-5-8-4-9(18-7-19-2)6-10(14)12(8)15-11;7-5-3-1-2-4-6-5;;;;;/h4-6,15H,3,7,14H2,1-2H3;1-4H,(H,6,7);1H4;4*1H2
InChIKeyRNXFKUHGVYVKQZ-UHFFFAOYSA-N
MW479.62 g/mol
LogP1.71
Rot. Bonds5

About ethyl 7-amino-5-(methylsulfanylmethoxy)-1H-indole-2-carboxylate;methane;1H-pyridine-2-thione;tetrahydrate

ethyl 7-amino-5-(methylsulfanylmethoxy)-1H-indole-2-carboxylate;methane;1H-pyridine-2-thione;tetrahydrate (PubChem CID 157146785) has the molecular formula C19H33N3O7S2 and a molecular weight of 479.62 g/mol. Its IUPAC name is ethyl 7-amino-5-(methylsulfanylmethoxy)-1H-indole-2-carboxylate;methane;1H-pyridine-2-thione;tetrahydrate.

Molecular Properties

Compound Nameethyl 7-amino-5-(methylsulfanylmethoxy)-1H-indole-2-carboxylate;methane;1H-pyridine-2-thione;tetrahydrate
PubChem CID157146785
Molecular FormulaC19H33N3O7S2
Molecular Weight479.62 g/mol
Exact Mass479.18
IUPAC Nameethyl 7-amino-5-(methylsulfanylmethoxy)-1H-indole-2-carboxylate;methane;1H-pyridine-2-thione;tetrahydrate
SMILESC.CCOC(=O)c1cc2cc(OCSC)cc(N)c2[nH]1.O.O.O.O.S=c1cccc[nH]1
InChIInChI=1S/C13H16N2O3S.C5H5NS.CH4.4H2O/c1-3-17-13(16)11-5-8-4-9(18-7-19-2)6-10(14)12(8)15-11;7-5-3-1-2-4-6-5;;;;;/h4-6,15H,3,7,14H2,1-2H3;1-4H,(H,6,7);1H4;4*1H2
InChIKeyRNXFKUHGVYVKQZ-UHFFFAOYSA-N
XLogP1.71
TPSA219.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', '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;methane;1H-pyridine-2-thione;tetrahydrate?
The IUPAC name of ethyl 7-amino-5-(methylsulfanylmethoxy)-1H-indole-2-carboxylate;methane;1H-pyridine-2-thione;tetrahydrate (CID 157146785) is ethyl 7-amino-5-(methylsulfanylmethoxy)-1H-indole-2-carboxylate;methane;1H-pyridine-2-thione;tetrahydrate.
What is the SMILES notation for ethyl 7-amino-5-(methylsulfanylmethoxy)-1H-indole-2-carboxylate;methane;1H-pyridine-2-thione;tetrahydrate?
The canonical SMILES for ethyl 7-amino-5-(methylsulfanylmethoxy)-1H-indole-2-carboxylate;methane;1H-pyridine-2-thione;tetrahydrate is C.CCOC(=O)c1cc2cc(OCSC)cc(N)c2[nH]1.O.O.O.O.S=c1cccc[nH]1.
What is the InChIKey of ethyl 7-amino-5-(methylsulfanylmethoxy)-1H-indole-2-carboxylate;methane;1H-pyridine-2-thione;tetrahydrate?
The InChIKey is RNXFKUHGVYVKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S.C5H5NS.CH4.4H2O/c1-3-17-13(16)11-5-8-4-9(18-7-19-2)6-10(14)12(8)15-11;7-5-3-1-2-4-6-5;;;;;/h4-6,15H,3,7,14H2,1-2H3;1-4H,(H,6,7);1H4;4*1H2.
What are the key properties of ethyl 7-amino-5-(methylsulfanylmethoxy)-1H-indole-2-carboxylate;methane;1H-pyridine-2-thione;tetrahydrate?
ethyl 7-amino-5-(methylsulfanylmethoxy)-1H-indole-2-carboxylate;methane;1H-pyridine-2-thione;tetrahydrate has a molecular weight of 479.62 g/mol, XLogP of 1.71, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-amino-5-(methylsulfanylmethoxy)-1H-indole-2-carboxylate;methane;1H-pyridine-2-thione;tetrahydrate is sourced from PubChem (CID 157146785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).