[1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-6-phenylmethoxyindol-2-yl] hydrogen carbonate

C31H25N3O6S — CID 67622086

IUPAC[1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-6-phenylmethoxyindol-2-yl] hydrogen carbonate
SMILESCOc1ccc(-c2c(OC(=O)O)n(Cc3ccc4nsnc4c3)c3cc(OCc4ccccc4)ccc23)cc1OC
InChIInChI=1S/C31H25N3O6S/c1-37-27-13-9-21(15-28(27)38-2)29-23-11-10-22(39-18-19-6-4-3-5-7-19)16-26(23)34(30(29)40-31(35)36)17-20-8-12-24-25(14-20)33-41-32-24/h3-16H,17-18H2,1-2H3,(H,35,36)
InChIKeyCFICNNGFMZREQU-UHFFFAOYSA-N
MW567.62 g/mol
LogP7.01
Rot. Bonds9

About [1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-6-phenylmethoxyindol-2-yl] hydrogen carbonate

[1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-6-phenylmethoxyindol-2-yl] hydrogen carbonate (PubChem CID 67622086) has the molecular formula C31H25N3O6S and a molecular weight of 567.62 g/mol. Its IUPAC name is [1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-6-phenylmethoxyindol-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-6-phenylmethoxyindol-2-yl] hydrogen carbonate
PubChem CID67622086
Molecular FormulaC31H25N3O6S
Molecular Weight567.62 g/mol
Exact Mass567.15
IUPAC Name[1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-6-phenylmethoxyindol-2-yl] hydrogen carbonate
SMILESCOc1ccc(-c2c(OC(=O)O)n(Cc3ccc4nsnc4c3)c3cc(OCc4ccccc4)ccc23)cc1OC
InChIInChI=1S/C31H25N3O6S/c1-37-27-13-9-21(15-28(27)38-2)29-23-11-10-22(39-18-19-6-4-3-5-7-19)16-26(23)34(30(29)40-31(35)36)17-20-8-12-24-25(14-20)33-41-32-24/h3-16H,17-18H2,1-2H3,(H,35,36)
InChIKeyCFICNNGFMZREQU-UHFFFAOYSA-N
XLogP7.01
TPSA104.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.62
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-6-phenylmethoxyindol-2-yl] hydrogen carbonate?
The IUPAC name of [1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-6-phenylmethoxyindol-2-yl] hydrogen carbonate (CID 67622086) is [1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-6-phenylmethoxyindol-2-yl] hydrogen carbonate.
What is the SMILES notation for [1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-6-phenylmethoxyindol-2-yl] hydrogen carbonate?
The canonical SMILES for [1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-6-phenylmethoxyindol-2-yl] hydrogen carbonate is COc1ccc(-c2c(OC(=O)O)n(Cc3ccc4nsnc4c3)c3cc(OCc4ccccc4)ccc23)cc1OC.
What is the InChIKey of [1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-6-phenylmethoxyindol-2-yl] hydrogen carbonate?
The InChIKey is CFICNNGFMZREQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N3O6S/c1-37-27-13-9-21(15-28(27)38-2)29-23-11-10-22(39-18-19-6-4-3-5-7-19)16-26(23)34(30(29)40-31(35)36)17-20-8-12-24-25(14-20)33-41-32-24/h3-16H,17-18H2,1-2H3,(H,35,36).
What are the key properties of [1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-6-phenylmethoxyindol-2-yl] hydrogen carbonate?
[1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-6-phenylmethoxyindol-2-yl] hydrogen carbonate has a molecular weight of 567.62 g/mol, XLogP of 7.01, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-6-phenylmethoxyindol-2-yl] hydrogen carbonate is sourced from PubChem (CID 67622086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).