ethyl 5-[2-hydroxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propoxy]-1,2-dimethylindole-3-carboxylate

C23H24N2O7S — CID 2957310

IUPACethyl 5-[2-hydroxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propoxy]-1,2-dimethylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(C)c2ccc(OCC(O)CN3C(=O)c4ccccc4S3(=O)=O)cc12
InChIInChI=1S/C23H24N2O7S/c1-4-31-23(28)21-14(2)24(3)19-10-9-16(11-18(19)21)32-13-15(26)12-25-22(27)17-7-5-6-8-20(17)33(25,29)30/h5-11,15,26H,4,12-13H2,1-3H3
InChIKeyXMDIAWCSEKKNMV-UHFFFAOYSA-N
MW472.52 g/mol
LogP2.25
Rot. Bonds7

About ethyl 5-[2-hydroxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propoxy]-1,2-dimethylindole-3-carboxylate

ethyl 5-[2-hydroxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propoxy]-1,2-dimethylindole-3-carboxylate (PubChem CID 2957310) has the molecular formula C23H24N2O7S and a molecular weight of 472.52 g/mol. Its IUPAC name is ethyl 5-[2-hydroxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propoxy]-1,2-dimethylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-hydroxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propoxy]-1,2-dimethylindole-3-carboxylate
PubChem CID2957310
Molecular FormulaC23H24N2O7S
Molecular Weight472.52 g/mol
Exact Mass472.13
IUPAC Nameethyl 5-[2-hydroxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propoxy]-1,2-dimethylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(C)c2ccc(OCC(O)CN3C(=O)c4ccccc4S3(=O)=O)cc12
InChIInChI=1S/C23H24N2O7S/c1-4-31-23(28)21-14(2)24(3)19-10-9-16(11-18(19)21)32-13-15(26)12-25-22(27)17-7-5-6-8-20(17)33(25,29)30/h5-11,15,26H,4,12-13H2,1-3H3
InChIKeyXMDIAWCSEKKNMV-UHFFFAOYSA-N
XLogP2.25
TPSA115.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-hydroxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propoxy]-1,2-dimethylindole-3-carboxylate?
The IUPAC name of ethyl 5-[2-hydroxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propoxy]-1,2-dimethylindole-3-carboxylate (CID 2957310) is ethyl 5-[2-hydroxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propoxy]-1,2-dimethylindole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-hydroxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propoxy]-1,2-dimethylindole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-hydroxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propoxy]-1,2-dimethylindole-3-carboxylate is CCOC(=O)c1c(C)n(C)c2ccc(OCC(O)CN3C(=O)c4ccccc4S3(=O)=O)cc12.
What is the InChIKey of ethyl 5-[2-hydroxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propoxy]-1,2-dimethylindole-3-carboxylate?
The InChIKey is XMDIAWCSEKKNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O7S/c1-4-31-23(28)21-14(2)24(3)19-10-9-16(11-18(19)21)32-13-15(26)12-25-22(27)17-7-5-6-8-20(17)33(25,29)30/h5-11,15,26H,4,12-13H2,1-3H3.
What are the key properties of ethyl 5-[2-hydroxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propoxy]-1,2-dimethylindole-3-carboxylate?
ethyl 5-[2-hydroxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propoxy]-1,2-dimethylindole-3-carboxylate has a molecular weight of 472.52 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-hydroxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propoxy]-1,2-dimethylindole-3-carboxylate is sourced from PubChem (CID 2957310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).