2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-ethoxycarbonyloxy-5,6-dimethoxyindol-3-yl]-5-methoxyphenoxy]acetic acid

C29H27N3O9S — CID 67620615

IUPAC2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-ethoxycarbonyloxy-5,6-dimethoxyindol-3-yl]-5-methoxyphenoxy]acetic acid
SMILESCCOC(=O)Oc1c(-c2ccc(OC)cc2OCC(=O)O)c2cc(OC)c(OC)cc2n1Cc1ccc2nsnc2c1
InChIInChI=1S/C29H27N3O9S/c1-5-39-29(35)41-28-27(18-8-7-17(36-2)11-23(18)40-15-26(33)34)19-12-24(37-3)25(38-4)13-22(19)32(28)14-16-6-9-20-21(10-16)31-42-30-20/h6-13H,5,14-15H2,1-4H3,(H,33,34)
InChIKeyYAZQMHORLHXGNY-UHFFFAOYSA-N
MW593.61 g/mol
LogP5.39
Rot. Bonds11

About 2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-ethoxycarbonyloxy-5,6-dimethoxyindol-3-yl]-5-methoxyphenoxy]acetic acid

2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-ethoxycarbonyloxy-5,6-dimethoxyindol-3-yl]-5-methoxyphenoxy]acetic acid (PubChem CID 67620615) has the molecular formula C29H27N3O9S and a molecular weight of 593.61 g/mol. Its IUPAC name is 2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-ethoxycarbonyloxy-5,6-dimethoxyindol-3-yl]-5-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-ethoxycarbonyloxy-5,6-dimethoxyindol-3-yl]-5-methoxyphenoxy]acetic acid
PubChem CID67620615
Molecular FormulaC29H27N3O9S
Molecular Weight593.61 g/mol
Exact Mass593.15
IUPAC Name2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-ethoxycarbonyloxy-5,6-dimethoxyindol-3-yl]-5-methoxyphenoxy]acetic acid
SMILESCCOC(=O)Oc1c(-c2ccc(OC)cc2OCC(=O)O)c2cc(OC)c(OC)cc2n1Cc1ccc2nsnc2c1
InChIInChI=1S/C29H27N3O9S/c1-5-39-29(35)41-28-27(18-8-7-17(36-2)11-23(18)40-15-26(33)34)19-12-24(37-3)25(38-4)13-22(19)32(28)14-16-6-9-20-21(10-16)31-42-30-20/h6-13H,5,14-15H2,1-4H3,(H,33,34)
InChIKeyYAZQMHORLHXGNY-UHFFFAOYSA-N
XLogP5.39
TPSA140.46 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500593.61
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Related Compounds

2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-carboxyoxy-5-propoxyindol-3-yl]-5-methoxyphenoxy]acetic acid
CID 67621081
2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-carboxyoxy-4,6-dimethoxy-5-propan-2-yloxyindol-3-yl]-5-methoxyphenoxy]acetic acid
CID 67620131
[1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-ethoxy-3-(2-hydroxy-4-methoxyphenyl)indol-2-yl] hydrogen carbonate
CID 67620270
2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-carboxyoxy-[1]benzofuro[3,2-b]pyrrol-3-yl]-5-methoxyphenoxy]acetic acid
CID 57196016
[1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-ethoxy-4,6-dimethoxy-3-(4-methoxyphenyl)indol-2-yl] hydrogen carbonate
CID 67622463
[3-(2,1,3-benzothiadiazol-5-yl)-5-methoxy-1-[(2-methoxyphenyl)methyl]-6-phenylmethoxyindol-2-yl] ethyl carbonate
CID 67622376
[5-[acetyl(butyl)amino]-1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(4-methoxyphenyl)indol-2-yl] ethyl carbonate
CID 67620916
[5-amino-1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[4-(hydroxymethyl)phenyl]indol-2-yl] ethyl carbonate
CID 67621150
[1-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-6-cyclopentyloxy-5-methoxyindol-2-yl] ethyl carbonate
CID 67622563
1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-methoxy-3-(4-methoxyphenyl)-6-phenylmethoxyindole-2-carboxylic acid
CID 67621782
[3-(2,1,3-benzothiadiazol-5-yl)-5-methoxy-1-[(2-methoxyphenyl)methyl]-6-pentoxyindol-2-yl] ethyl carbonate;1-(chloromethyl)-2-methoxybenzene
CID 67620551
[1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-6-phenylmethoxyindol-2-yl] hydrogen carbonate
CID 67622086

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-ethoxycarbonyloxy-5,6-dimethoxyindol-3-yl]-5-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-ethoxycarbonyloxy-5,6-dimethoxyindol-3-yl]-5-methoxyphenoxy]acetic acid (CID 67620615) is 2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-ethoxycarbonyloxy-5,6-dimethoxyindol-3-yl]-5-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-ethoxycarbonyloxy-5,6-dimethoxyindol-3-yl]-5-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-ethoxycarbonyloxy-5,6-dimethoxyindol-3-yl]-5-methoxyphenoxy]acetic acid is CCOC(=O)Oc1c(-c2ccc(OC)cc2OCC(=O)O)c2cc(OC)c(OC)cc2n1Cc1ccc2nsnc2c1.
What is the InChIKey of 2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-ethoxycarbonyloxy-5,6-dimethoxyindol-3-yl]-5-methoxyphenoxy]acetic acid?
The InChIKey is YAZQMHORLHXGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O9S/c1-5-39-29(35)41-28-27(18-8-7-17(36-2)11-23(18)40-15-26(33)34)19-12-24(37-3)25(38-4)13-22(19)32(28)14-16-6-9-20-21(10-16)31-42-30-20/h6-13H,5,14-15H2,1-4H3,(H,33,34).
What are the key properties of 2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-ethoxycarbonyloxy-5,6-dimethoxyindol-3-yl]-5-methoxyphenoxy]acetic acid?
2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-ethoxycarbonyloxy-5,6-dimethoxyindol-3-yl]-5-methoxyphenoxy]acetic acid has a molecular weight of 593.61 g/mol, XLogP of 5.39, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-ethoxycarbonyloxy-5,6-dimethoxyindol-3-yl]-5-methoxyphenoxy]acetic acid is sourced from PubChem (CID 67620615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).