[1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-ethoxy-3-(2-hydroxy-4-methoxyphenyl)indol-2-yl] hydrogen carbonate

C25H21N3O6S — CID 67620270

IUPAC[1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-ethoxy-3-(2-hydroxy-4-methoxyphenyl)indol-2-yl] hydrogen carbonate
SMILESCCOc1ccc2c(c1)c(-c1ccc(OC)cc1O)c(OC(=O)O)n2Cc1ccc2nsnc2c1
InChIInChI=1S/C25H21N3O6S/c1-3-33-16-6-9-21-18(11-16)23(17-7-5-15(32-2)12-22(17)29)24(34-25(30)31)28(21)13-14-4-8-19-20(10-14)27-35-26-19/h4-12,29H,3,13H2,1-2H3,(H,30,31)
InChIKeyWHZVOCFGMSZVKR-UHFFFAOYSA-N
MW491.53 g/mol
LogP5.53
Rot. Bonds7

About [1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-ethoxy-3-(2-hydroxy-4-methoxyphenyl)indol-2-yl] hydrogen carbonate

[1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-ethoxy-3-(2-hydroxy-4-methoxyphenyl)indol-2-yl] hydrogen carbonate (PubChem CID 67620270) has the molecular formula C25H21N3O6S and a molecular weight of 491.53 g/mol. Its IUPAC name is [1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-ethoxy-3-(2-hydroxy-4-methoxyphenyl)indol-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-ethoxy-3-(2-hydroxy-4-methoxyphenyl)indol-2-yl] hydrogen carbonate
PubChem CID67620270
Molecular FormulaC25H21N3O6S
Molecular Weight491.53 g/mol
Exact Mass491.12
IUPAC Name[1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-ethoxy-3-(2-hydroxy-4-methoxyphenyl)indol-2-yl] hydrogen carbonate
SMILESCCOc1ccc2c(c1)c(-c1ccc(OC)cc1O)c(OC(=O)O)n2Cc1ccc2nsnc2c1
InChIInChI=1S/C25H21N3O6S/c1-3-33-16-6-9-21-18(11-16)23(17-7-5-15(32-2)12-22(17)29)24(34-25(30)31)28(21)13-14-4-8-19-20(10-14)27-35-26-19/h4-12,29H,3,13H2,1-2H3,(H,30,31)
InChIKeyWHZVOCFGMSZVKR-UHFFFAOYSA-N
XLogP5.53
TPSA115.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.53
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-ethoxy-3-(2-hydroxy-4-methoxyphenyl)indol-2-yl] hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-ethoxy-3-(2-hydroxy-4-methoxyphenyl)indol-2-yl] hydrogen carbonate?
The IUPAC name of [1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-ethoxy-3-(2-hydroxy-4-methoxyphenyl)indol-2-yl] hydrogen carbonate (CID 67620270) is [1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-ethoxy-3-(2-hydroxy-4-methoxyphenyl)indol-2-yl] hydrogen carbonate.
What is the SMILES notation for [1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-ethoxy-3-(2-hydroxy-4-methoxyphenyl)indol-2-yl] hydrogen carbonate?
The canonical SMILES for [1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-ethoxy-3-(2-hydroxy-4-methoxyphenyl)indol-2-yl] hydrogen carbonate is CCOc1ccc2c(c1)c(-c1ccc(OC)cc1O)c(OC(=O)O)n2Cc1ccc2nsnc2c1.
What is the InChIKey of [1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-ethoxy-3-(2-hydroxy-4-methoxyphenyl)indol-2-yl] hydrogen carbonate?
The InChIKey is WHZVOCFGMSZVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O6S/c1-3-33-16-6-9-21-18(11-16)23(17-7-5-15(32-2)12-22(17)29)24(34-25(30)31)28(21)13-14-4-8-19-20(10-14)27-35-26-19/h4-12,29H,3,13H2,1-2H3,(H,30,31).
What are the key properties of [1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-ethoxy-3-(2-hydroxy-4-methoxyphenyl)indol-2-yl] hydrogen carbonate?
[1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-ethoxy-3-(2-hydroxy-4-methoxyphenyl)indol-2-yl] hydrogen carbonate has a molecular weight of 491.53 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-ethoxy-3-(2-hydroxy-4-methoxyphenyl)indol-2-yl] hydrogen carbonate is sourced from PubChem (CID 67620270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).