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

C19H17N3O3S — CID 54582611

IUPAC6-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]-1H-indole-2-carboxylic acid
SMILESCN(CCOc1ccc2cc(C(=O)O)[nH]c2c1)c1nc2ccccc2s1
InChIInChI=1S/C19H17N3O3S/c1-22(19-21-14-4-2-3-5-17(14)26-19)8-9-25-13-7-6-12-10-16(18(23)24)20-15(12)11-13/h2-7,10-11,20H,8-9H2,1H3,(H,23,24)
InChIKeyKNPMZDMDCBMCMD-UHFFFAOYSA-N
MW367.43 g/mol
LogP3.99
Rot. Bonds6

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

6-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]-1H-indole-2-carboxylic acid (PubChem CID 54582611) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is 6-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]-1H-indole-2-carboxylic acid
PubChem CID54582611
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC Name6-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]-1H-indole-2-carboxylic acid
SMILESCN(CCOc1ccc2cc(C(=O)O)[nH]c2c1)c1nc2ccccc2s1
InChIInChI=1S/C19H17N3O3S/c1-22(19-21-14-4-2-3-5-17(14)26-19)8-9-25-13-7-6-12-10-16(18(23)24)20-15(12)11-13/h2-7,10-11,20H,8-9H2,1H3,(H,23,24)
InChIKeyKNPMZDMDCBMCMD-UHFFFAOYSA-N
XLogP3.99
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]-1H-indole-2-carboxylic acid?
The IUPAC name of 6-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]-1H-indole-2-carboxylic acid (CID 54582611) is 6-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 6-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]-1H-indole-2-carboxylic acid?
The canonical SMILES for 6-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]-1H-indole-2-carboxylic acid is CN(CCOc1ccc2cc(C(=O)O)[nH]c2c1)c1nc2ccccc2s1.
What is the InChIKey of 6-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]-1H-indole-2-carboxylic acid?
The InChIKey is KNPMZDMDCBMCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S/c1-22(19-21-14-4-2-3-5-17(14)26-19)8-9-25-13-7-6-12-10-16(18(23)24)20-15(12)11-13/h2-7,10-11,20H,8-9H2,1H3,(H,23,24).
What are the key properties of 6-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]-1H-indole-2-carboxylic acid?
6-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]-1H-indole-2-carboxylic acid has a molecular weight of 367.43 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 54582611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).