1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(4-methoxyphenyl)-5-propoxyindole-2-carboxylic acid

C26H23N3O4S — CID 10310877

IUPAC1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(4-methoxyphenyl)-5-propoxyindole-2-carboxylic acid
SMILESCCCOc1ccc2c(c1)c(-c1ccc(OC)cc1)c(C(=O)O)n2Cc1ccc2nsnc2c1
InChIInChI=1S/C26H23N3O4S/c1-3-12-33-19-9-11-23-20(14-19)24(17-5-7-18(32-2)8-6-17)25(26(30)31)29(23)15-16-4-10-21-22(13-16)28-34-27-21/h4-11,13-14H,3,12,15H2,1-2H3,(H,30,31)
InChIKeyKCENERNSZZQRRU-UHFFFAOYSA-N
MW473.55 g/mol
LogP5.86
Rot. Bonds8

About 1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(4-methoxyphenyl)-5-propoxyindole-2-carboxylic acid

1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(4-methoxyphenyl)-5-propoxyindole-2-carboxylic acid (PubChem CID 10310877) has the molecular formula C26H23N3O4S and a molecular weight of 473.55 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(4-methoxyphenyl)-5-propoxyindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(4-methoxyphenyl)-5-propoxyindole-2-carboxylic acid
PubChem CID10310877
Molecular FormulaC26H23N3O4S
Molecular Weight473.55 g/mol
Exact Mass473.14
IUPAC Name1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(4-methoxyphenyl)-5-propoxyindole-2-carboxylic acid
SMILESCCCOc1ccc2c(c1)c(-c1ccc(OC)cc1)c(C(=O)O)n2Cc1ccc2nsnc2c1
InChIInChI=1S/C26H23N3O4S/c1-3-12-33-19-9-11-23-20(14-19)24(17-5-7-18(32-2)8-6-17)25(26(30)31)29(23)15-16-4-10-21-22(13-16)28-34-27-21/h4-11,13-14H,3,12,15H2,1-2H3,(H,30,31)
InChIKeyKCENERNSZZQRRU-UHFFFAOYSA-N
XLogP5.86
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.55
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(4-methoxyphenyl)-5-propoxyindole-2-carboxylic acid?
The IUPAC name of 1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(4-methoxyphenyl)-5-propoxyindole-2-carboxylic acid (CID 10310877) is 1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(4-methoxyphenyl)-5-propoxyindole-2-carboxylic acid.
What is the SMILES notation for 1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(4-methoxyphenyl)-5-propoxyindole-2-carboxylic acid?
The canonical SMILES for 1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(4-methoxyphenyl)-5-propoxyindole-2-carboxylic acid is CCCOc1ccc2c(c1)c(-c1ccc(OC)cc1)c(C(=O)O)n2Cc1ccc2nsnc2c1.
What is the InChIKey of 1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(4-methoxyphenyl)-5-propoxyindole-2-carboxylic acid?
The InChIKey is KCENERNSZZQRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4S/c1-3-12-33-19-9-11-23-20(14-19)24(17-5-7-18(32-2)8-6-17)25(26(30)31)29(23)15-16-4-10-21-22(13-16)28-34-27-21/h4-11,13-14H,3,12,15H2,1-2H3,(H,30,31).
What are the key properties of 1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(4-methoxyphenyl)-5-propoxyindole-2-carboxylic acid?
1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(4-methoxyphenyl)-5-propoxyindole-2-carboxylic acid has a molecular weight of 473.55 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(4-methoxyphenyl)-5-propoxyindole-2-carboxylic acid is sourced from PubChem (CID 10310877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).