methyl 2-[3,3-dimethyl-2-oxo-5-(2-phenoxyethylsulfonylamino)indol-1-yl]acetate

C21H24N2O6S — CID 91956260

IUPACmethyl 2-[3,3-dimethyl-2-oxo-5-(2-phenoxyethylsulfonylamino)indol-1-yl]acetate
SMILESCOC(=O)CN1C(=O)C(C)(C)c2cc(NS(=O)(=O)CCOc3ccccc3)ccc21
InChIInChI=1S/C21H24N2O6S/c1-21(2)17-13-15(9-10-18(17)23(20(21)25)14-19(24)28-3)22-30(26,27)12-11-29-16-7-5-4-6-8-16/h4-10,13,22H,11-12,14H2,1-3H3
InChIKeyXLAKQJACNGFNPX-UHFFFAOYSA-N
MW432.50 g/mol
LogP2.30
Rot. Bonds8

About methyl 2-[3,3-dimethyl-2-oxo-5-(2-phenoxyethylsulfonylamino)indol-1-yl]acetate

methyl 2-[3,3-dimethyl-2-oxo-5-(2-phenoxyethylsulfonylamino)indol-1-yl]acetate (PubChem CID 91956260) has the molecular formula C21H24N2O6S and a molecular weight of 432.50 g/mol. Its IUPAC name is methyl 2-[3,3-dimethyl-2-oxo-5-(2-phenoxyethylsulfonylamino)indol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3,3-dimethyl-2-oxo-5-(2-phenoxyethylsulfonylamino)indol-1-yl]acetate
PubChem CID91956260
Molecular FormulaC21H24N2O6S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC Namemethyl 2-[3,3-dimethyl-2-oxo-5-(2-phenoxyethylsulfonylamino)indol-1-yl]acetate
SMILESCOC(=O)CN1C(=O)C(C)(C)c2cc(NS(=O)(=O)CCOc3ccccc3)ccc21
InChIInChI=1S/C21H24N2O6S/c1-21(2)17-13-15(9-10-18(17)23(20(21)25)14-19(24)28-3)22-30(26,27)12-11-29-16-7-5-4-6-8-16/h4-10,13,22H,11-12,14H2,1-3H3
InChIKeyXLAKQJACNGFNPX-UHFFFAOYSA-N
XLogP2.30
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[3,3-dimethyl-2-oxo-5-[(2-phenoxyacetyl)amino]indol-1-yl]acetate
CID 75538532
methyl 2-[5-[(4-methoxyphenyl)sulfonylamino]-3,3-dimethyl-2-oxoindol-1-yl]acetate
CID 75538520
methyl 2-[5-[(4-methoxybenzoyl)amino]-3,3-dimethyl-2-oxoindol-1-yl]acetate
CID 75538530
N-(3,5-dimethoxyphenyl)-2-phenoxyethanesulfonamide
CID 90518196
methyl 2-[5-[(4-fluorobenzoyl)amino]-3,3-dimethyl-2-oxoindol-1-yl]acetate
CID 75538510
N-(4-anilinophenyl)-2-phenoxyethanesulfonamide
CID 90518272
N-(3-methylphenyl)-2-phenoxyethanesulfonamide
CID 90518173
methyl 2-[5-(3-cyclopentylpropanoylamino)-3,3-dimethyl-2-oxoindol-1-yl]acetate
CID 75538513
methyl 2-[5-[(2-chloro-4-methylphenyl)sulfamoyl]-3,3-dimethyl-2-oxoindol-1-yl]acetate
CID 22583348
2-phenoxy-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanesulfonamide
CID 71806143
N-(3-bromophenyl)-2-phenoxyethanesulfonamide
CID 56764854
methyl 2-[5-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carbonylamino)-3,3-dimethyl-2-oxoindol-1-yl]acetate
CID 91959309

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3,3-dimethyl-2-oxo-5-(2-phenoxyethylsulfonylamino)indol-1-yl]acetate?
The IUPAC name of methyl 2-[3,3-dimethyl-2-oxo-5-(2-phenoxyethylsulfonylamino)indol-1-yl]acetate (CID 91956260) is methyl 2-[3,3-dimethyl-2-oxo-5-(2-phenoxyethylsulfonylamino)indol-1-yl]acetate.
What is the SMILES notation for methyl 2-[3,3-dimethyl-2-oxo-5-(2-phenoxyethylsulfonylamino)indol-1-yl]acetate?
The canonical SMILES for methyl 2-[3,3-dimethyl-2-oxo-5-(2-phenoxyethylsulfonylamino)indol-1-yl]acetate is COC(=O)CN1C(=O)C(C)(C)c2cc(NS(=O)(=O)CCOc3ccccc3)ccc21.
What is the InChIKey of methyl 2-[3,3-dimethyl-2-oxo-5-(2-phenoxyethylsulfonylamino)indol-1-yl]acetate?
The InChIKey is XLAKQJACNGFNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6S/c1-21(2)17-13-15(9-10-18(17)23(20(21)25)14-19(24)28-3)22-30(26,27)12-11-29-16-7-5-4-6-8-16/h4-10,13,22H,11-12,14H2,1-3H3.
What are the key properties of methyl 2-[3,3-dimethyl-2-oxo-5-(2-phenoxyethylsulfonylamino)indol-1-yl]acetate?
methyl 2-[3,3-dimethyl-2-oxo-5-(2-phenoxyethylsulfonylamino)indol-1-yl]acetate has a molecular weight of 432.50 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3,3-dimethyl-2-oxo-5-(2-phenoxyethylsulfonylamino)indol-1-yl]acetate is sourced from PubChem (CID 91956260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).