methyl 2-amino-2-[1-(4-methylphenyl)sulfonylindol-3-yl]acetate

C18H18N2O4S — CID 134818170

IUPACmethyl 2-amino-2-[1-(4-methylphenyl)sulfonylindol-3-yl]acetate
SMILESCOC(=O)C(N)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12
InChIInChI=1S/C18H18N2O4S/c1-12-7-9-13(10-8-12)25(22,23)20-11-15(17(19)18(21)24-2)14-5-3-4-6-16(14)20/h3-11,17H,19H2,1-2H3
InChIKeyGOYCQNXEILGWAW-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.36
Rot. Bonds4

About methyl 2-amino-2-[1-(4-methylphenyl)sulfonylindol-3-yl]acetate

methyl 2-amino-2-[1-(4-methylphenyl)sulfonylindol-3-yl]acetate (PubChem CID 134818170) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is methyl 2-amino-2-[1-(4-methylphenyl)sulfonylindol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-amino-2-[1-(4-methylphenyl)sulfonylindol-3-yl]acetate
PubChem CID134818170
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Namemethyl 2-amino-2-[1-(4-methylphenyl)sulfonylindol-3-yl]acetate
SMILESCOC(=O)C(N)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12
InChIInChI=1S/C18H18N2O4S/c1-12-7-9-13(10-8-12)25(22,23)20-11-15(17(19)18(21)24-2)14-5-3-4-6-16(14)20/h3-11,17H,19H2,1-2H3
InChIKeyGOYCQNXEILGWAW-UHFFFAOYSA-N
XLogP2.36
TPSA91.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-[1-(4-methylphenyl)sulfonylindol-3-yl]acetate?
The IUPAC name of methyl 2-amino-2-[1-(4-methylphenyl)sulfonylindol-3-yl]acetate (CID 134818170) is methyl 2-amino-2-[1-(4-methylphenyl)sulfonylindol-3-yl]acetate.
What is the SMILES notation for methyl 2-amino-2-[1-(4-methylphenyl)sulfonylindol-3-yl]acetate?
The canonical SMILES for methyl 2-amino-2-[1-(4-methylphenyl)sulfonylindol-3-yl]acetate is COC(=O)C(N)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12.
What is the InChIKey of methyl 2-amino-2-[1-(4-methylphenyl)sulfonylindol-3-yl]acetate?
The InChIKey is GOYCQNXEILGWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-12-7-9-13(10-8-12)25(22,23)20-11-15(17(19)18(21)24-2)14-5-3-4-6-16(14)20/h3-11,17H,19H2,1-2H3.
What are the key properties of methyl 2-amino-2-[1-(4-methylphenyl)sulfonylindol-3-yl]acetate?
methyl 2-amino-2-[1-(4-methylphenyl)sulfonylindol-3-yl]acetate has a molecular weight of 358.42 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-2-[1-(4-methylphenyl)sulfonylindol-3-yl]acetate is sourced from PubChem (CID 134818170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).