methyl 2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2,3-dihydroindol-3-yl]acetate

C16H18N2O5S — CID 110672716

IUPACmethyl 2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2,3-dihydroindol-3-yl]acetate
SMILESCOC(=O)CC1CN(S(=O)(=O)c2c(C)noc2C)c2ccccc21
InChIInChI=1S/C16H18N2O5S/c1-10-16(11(2)23-17-10)24(20,21)18-9-12(8-15(19)22-3)13-6-4-5-7-14(13)18/h4-7,12H,8-9H2,1-3H3
InChIKeyXTHUPHSLXUQVCM-UHFFFAOYSA-N
MW350.40 g/mol
LogP2.15
Rot. Bonds4

About methyl 2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2,3-dihydroindol-3-yl]acetate

methyl 2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2,3-dihydroindol-3-yl]acetate (PubChem CID 110672716) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is methyl 2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2,3-dihydroindol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2,3-dihydroindol-3-yl]acetate
PubChem CID110672716
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC Namemethyl 2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2,3-dihydroindol-3-yl]acetate
SMILESCOC(=O)CC1CN(S(=O)(=O)c2c(C)noc2C)c2ccccc21
InChIInChI=1S/C16H18N2O5S/c1-10-16(11(2)23-17-10)24(20,21)18-9-12(8-15(19)22-3)13-6-4-5-7-14(13)18/h4-7,12H,8-9H2,1-3H3
InChIKeyXTHUPHSLXUQVCM-UHFFFAOYSA-N
XLogP2.15
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2,3-dihydroindol-3-yl]acetate?
The IUPAC name of methyl 2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2,3-dihydroindol-3-yl]acetate (CID 110672716) is methyl 2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2,3-dihydroindol-3-yl]acetate.
What is the SMILES notation for methyl 2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2,3-dihydroindol-3-yl]acetate?
The canonical SMILES for methyl 2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2,3-dihydroindol-3-yl]acetate is COC(=O)CC1CN(S(=O)(=O)c2c(C)noc2C)c2ccccc21.
What is the InChIKey of methyl 2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2,3-dihydroindol-3-yl]acetate?
The InChIKey is XTHUPHSLXUQVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S/c1-10-16(11(2)23-17-10)24(20,21)18-9-12(8-15(19)22-3)13-6-4-5-7-14(13)18/h4-7,12H,8-9H2,1-3H3.
What are the key properties of methyl 2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2,3-dihydroindol-3-yl]acetate?
methyl 2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2,3-dihydroindol-3-yl]acetate has a molecular weight of 350.40 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2,3-dihydroindol-3-yl]acetate is sourced from PubChem (CID 110672716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).