3-(1,3-benzodioxol-5-yl)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-propoxyindole-2-carboxylic acid

C26H21N3O5S — CID 10195727

IUPAC3-(1,3-benzodioxol-5-yl)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-propoxyindole-2-carboxylic acid
SMILESCCCOc1ccc2c(c1)c(-c1ccc3c(c1)OCO3)c(C(=O)O)n2Cc1ccc2nsnc2c1
InChIInChI=1S/C26H21N3O5S/c1-2-9-32-17-5-7-21-18(12-17)24(16-4-8-22-23(11-16)34-14-33-22)25(26(30)31)29(21)13-15-3-6-19-20(10-15)28-35-27-19/h3-8,10-12H,2,9,13-14H2,1H3,(H,30,31)
InChIKeyLQKHSTBTPGBUTB-UHFFFAOYSA-N
MW487.54 g/mol
LogP5.58
Rot. Bonds7

About 3-(1,3-benzodioxol-5-yl)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-propoxyindole-2-carboxylic acid

3-(1,3-benzodioxol-5-yl)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-propoxyindole-2-carboxylic acid (PubChem CID 10195727) has the molecular formula C26H21N3O5S and a molecular weight of 487.54 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-propoxyindole-2-carboxylic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-propoxyindole-2-carboxylic acid
PubChem CID10195727
Molecular FormulaC26H21N3O5S
Molecular Weight487.54 g/mol
Exact Mass487.12
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-propoxyindole-2-carboxylic acid
SMILESCCCOc1ccc2c(c1)c(-c1ccc3c(c1)OCO3)c(C(=O)O)n2Cc1ccc2nsnc2c1
InChIInChI=1S/C26H21N3O5S/c1-2-9-32-17-5-7-21-18(12-17)24(16-4-8-22-23(11-16)34-14-33-22)25(26(30)31)29(21)13-15-3-6-19-20(10-15)28-35-27-19/h3-8,10-12H,2,9,13-14H2,1H3,(H,30,31)
InChIKeyLQKHSTBTPGBUTB-UHFFFAOYSA-N
XLogP5.58
TPSA95.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.54
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-propoxyindole-2-carboxylic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-propoxyindole-2-carboxylic acid (CID 10195727) is 3-(1,3-benzodioxol-5-yl)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-propoxyindole-2-carboxylic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-propoxyindole-2-carboxylic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-propoxyindole-2-carboxylic acid is CCCOc1ccc2c(c1)c(-c1ccc3c(c1)OCO3)c(C(=O)O)n2Cc1ccc2nsnc2c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-propoxyindole-2-carboxylic acid?
The InChIKey is LQKHSTBTPGBUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O5S/c1-2-9-32-17-5-7-21-18(12-17)24(16-4-8-22-23(11-16)34-14-33-22)25(26(30)31)29(21)13-15-3-6-19-20(10-15)28-35-27-19/h3-8,10-12H,2,9,13-14H2,1H3,(H,30,31).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-propoxyindole-2-carboxylic acid?
3-(1,3-benzodioxol-5-yl)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-propoxyindole-2-carboxylic acid has a molecular weight of 487.54 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-propoxyindole-2-carboxylic acid is sourced from PubChem (CID 10195727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).