6-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]-1-ethylindole-2-carboxylic acid

C21H21N3O3S — CID 53233248

IUPAC6-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]-1-ethylindole-2-carboxylic acid
SMILESCCn1c(C(=O)O)cc2ccc(OCCN(C)c3nc4ccccc4s3)cc21
InChIInChI=1S/C21H21N3O3S/c1-3-24-17-13-15(9-8-14(17)12-18(24)20(25)26)27-11-10-23(2)21-22-16-6-4-5-7-19(16)28-21/h4-9,12-13H,3,10-11H2,1-2H3,(H,25,26)
InChIKeyIVTGLQRBEBWPJP-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.48
Rot. Bonds7

About 6-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]-1-ethylindole-2-carboxylic acid

6-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]-1-ethylindole-2-carboxylic acid (PubChem CID 53233248) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 6-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]-1-ethylindole-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]-1-ethylindole-2-carboxylic acid
PubChem CID53233248
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name6-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]-1-ethylindole-2-carboxylic acid
SMILESCCn1c(C(=O)O)cc2ccc(OCCN(C)c3nc4ccccc4s3)cc21
InChIInChI=1S/C21H21N3O3S/c1-3-24-17-13-15(9-8-14(17)12-18(24)20(25)26)27-11-10-23(2)21-22-16-6-4-5-7-19(16)28-21/h4-9,12-13H,3,10-11H2,1-2H3,(H,25,26)
InChIKeyIVTGLQRBEBWPJP-UHFFFAOYSA-N
XLogP4.48
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]-1-ethylindole-2-carboxylic acid?
The IUPAC name of 6-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]-1-ethylindole-2-carboxylic acid (CID 53233248) is 6-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]-1-ethylindole-2-carboxylic acid.
What is the SMILES notation for 6-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]-1-ethylindole-2-carboxylic acid?
The canonical SMILES for 6-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]-1-ethylindole-2-carboxylic acid is CCn1c(C(=O)O)cc2ccc(OCCN(C)c3nc4ccccc4s3)cc21.
What is the InChIKey of 6-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]-1-ethylindole-2-carboxylic acid?
The InChIKey is IVTGLQRBEBWPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-3-24-17-13-15(9-8-14(17)12-18(24)20(25)26)27-11-10-23(2)21-22-16-6-4-5-7-19(16)28-21/h4-9,12-13H,3,10-11H2,1-2H3,(H,25,26).
What are the key properties of 6-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]-1-ethylindole-2-carboxylic acid?
6-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]-1-ethylindole-2-carboxylic acid has a molecular weight of 395.48 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]-1-ethylindole-2-carboxylic acid is sourced from PubChem (CID 53233248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).