methyl 7-(2-methylsulfinylacetyl)pyrido[1,2-a]indole-10-carboxylate

C17H15NO4S — CID 66667983

IUPACmethyl 7-(2-methylsulfinylacetyl)pyrido[1,2-a]indole-10-carboxylate
SMILESCOC(=O)c1c2ccccc2n2cc(C(=O)CS(C)=O)ccc12
InChIInChI=1S/C17H15NO4S/c1-22-17(20)16-12-5-3-4-6-13(12)18-9-11(7-8-14(16)18)15(19)10-23(2)21/h3-9H,10H2,1-2H3
InChIKeyLONDDKZOQZCXGM-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.44
Rot. Bonds4

About methyl 7-(2-methylsulfinylacetyl)pyrido[1,2-a]indole-10-carboxylate

methyl 7-(2-methylsulfinylacetyl)pyrido[1,2-a]indole-10-carboxylate (PubChem CID 66667983) has the molecular formula C17H15NO4S and a molecular weight of 329.38 g/mol. Its IUPAC name is methyl 7-(2-methylsulfinylacetyl)pyrido[1,2-a]indole-10-carboxylate.

Molecular Properties

Compound Namemethyl 7-(2-methylsulfinylacetyl)pyrido[1,2-a]indole-10-carboxylate
PubChem CID66667983
Molecular FormulaC17H15NO4S
Molecular Weight329.38 g/mol
Exact Mass329.07
IUPAC Namemethyl 7-(2-methylsulfinylacetyl)pyrido[1,2-a]indole-10-carboxylate
SMILESCOC(=O)c1c2ccccc2n2cc(C(=O)CS(C)=O)ccc12
InChIInChI=1S/C17H15NO4S/c1-22-17(20)16-12-5-3-4-6-13(12)18-9-11(7-8-14(16)18)15(19)10-23(2)21/h3-9H,10H2,1-2H3
InChIKeyLONDDKZOQZCXGM-UHFFFAOYSA-N
XLogP2.44
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 7-(2-methylsulfinylacetyl)pyrido[1,2-a]indole-10-carboxylate?
The IUPAC name of methyl 7-(2-methylsulfinylacetyl)pyrido[1,2-a]indole-10-carboxylate (CID 66667983) is methyl 7-(2-methylsulfinylacetyl)pyrido[1,2-a]indole-10-carboxylate.
What is the SMILES notation for methyl 7-(2-methylsulfinylacetyl)pyrido[1,2-a]indole-10-carboxylate?
The canonical SMILES for methyl 7-(2-methylsulfinylacetyl)pyrido[1,2-a]indole-10-carboxylate is COC(=O)c1c2ccccc2n2cc(C(=O)CS(C)=O)ccc12.
What is the InChIKey of methyl 7-(2-methylsulfinylacetyl)pyrido[1,2-a]indole-10-carboxylate?
The InChIKey is LONDDKZOQZCXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4S/c1-22-17(20)16-12-5-3-4-6-13(12)18-9-11(7-8-14(16)18)15(19)10-23(2)21/h3-9H,10H2,1-2H3.
What are the key properties of methyl 7-(2-methylsulfinylacetyl)pyrido[1,2-a]indole-10-carboxylate?
methyl 7-(2-methylsulfinylacetyl)pyrido[1,2-a]indole-10-carboxylate has a molecular weight of 329.38 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(2-methylsulfinylacetyl)pyrido[1,2-a]indole-10-carboxylate is sourced from PubChem (CID 66667983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).