2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-carboxyoxy-5-propoxyindol-3-yl]-5-methoxyphenoxy]acetic acid

C28H25N3O8S — CID 67621081

IUPAC2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-carboxyoxy-5-propoxyindol-3-yl]-5-methoxyphenoxy]acetic acid
SMILESCCCOc1ccc2c(c1)c(-c1ccc(OC)cc1OCC(=O)O)c(OC(=O)O)n2Cc1ccc2nsnc2c1
InChIInChI=1S/C28H25N3O8S/c1-3-10-37-18-6-9-23-20(12-18)26(19-7-5-17(36-2)13-24(19)38-15-25(32)33)27(39-28(34)35)31(23)14-16-4-8-21-22(11-16)30-40-29-21/h4-9,11-13H,3,10,14-15H2,1-2H3,(H,32,33)(H,34,35)
InChIKeySWQBZLIPELLULS-UHFFFAOYSA-N
MW563.59 g/mol
LogP5.68
Rot. Bonds11

About 2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-carboxyoxy-5-propoxyindol-3-yl]-5-methoxyphenoxy]acetic acid

2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-carboxyoxy-5-propoxyindol-3-yl]-5-methoxyphenoxy]acetic acid (PubChem CID 67621081) has the molecular formula C28H25N3O8S and a molecular weight of 563.59 g/mol. Its IUPAC name is 2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-carboxyoxy-5-propoxyindol-3-yl]-5-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-carboxyoxy-5-propoxyindol-3-yl]-5-methoxyphenoxy]acetic acid
PubChem CID67621081
Molecular FormulaC28H25N3O8S
Molecular Weight563.59 g/mol
Exact Mass563.14
IUPAC Name2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-carboxyoxy-5-propoxyindol-3-yl]-5-methoxyphenoxy]acetic acid
SMILESCCCOc1ccc2c(c1)c(-c1ccc(OC)cc1OCC(=O)O)c(OC(=O)O)n2Cc1ccc2nsnc2c1
InChIInChI=1S/C28H25N3O8S/c1-3-10-37-18-6-9-23-20(12-18)26(19-7-5-17(36-2)13-24(19)38-15-25(32)33)27(39-28(34)35)31(23)14-16-4-8-21-22(11-16)30-40-29-21/h4-9,11-13H,3,10,14-15H2,1-2H3,(H,32,33)(H,34,35)
InChIKeySWQBZLIPELLULS-UHFFFAOYSA-N
XLogP5.68
TPSA142.23 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.59
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-carboxyoxy-5-propoxyindol-3-yl]-5-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-carboxyoxy-5-propoxyindol-3-yl]-5-methoxyphenoxy]acetic acid (CID 67621081) is 2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-carboxyoxy-5-propoxyindol-3-yl]-5-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-carboxyoxy-5-propoxyindol-3-yl]-5-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-carboxyoxy-5-propoxyindol-3-yl]-5-methoxyphenoxy]acetic acid is CCCOc1ccc2c(c1)c(-c1ccc(OC)cc1OCC(=O)O)c(OC(=O)O)n2Cc1ccc2nsnc2c1.
What is the InChIKey of 2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-carboxyoxy-5-propoxyindol-3-yl]-5-methoxyphenoxy]acetic acid?
The InChIKey is SWQBZLIPELLULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O8S/c1-3-10-37-18-6-9-23-20(12-18)26(19-7-5-17(36-2)13-24(19)38-15-25(32)33)27(39-28(34)35)31(23)14-16-4-8-21-22(11-16)30-40-29-21/h4-9,11-13H,3,10,14-15H2,1-2H3,(H,32,33)(H,34,35).
What are the key properties of 2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-carboxyoxy-5-propoxyindol-3-yl]-5-methoxyphenoxy]acetic acid?
2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-carboxyoxy-5-propoxyindol-3-yl]-5-methoxyphenoxy]acetic acid has a molecular weight of 563.59 g/mol, XLogP of 5.68, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-carboxyoxy-5-propoxyindol-3-yl]-5-methoxyphenoxy]acetic acid is sourced from PubChem (CID 67621081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).