[1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-ethoxy-4,6-dimethoxy-3-(4-methoxyphenyl)indol-2-yl] hydrogen carbonate

C27H25N3O7S — CID 67622463

IUPAC[1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-ethoxy-4,6-dimethoxy-3-(4-methoxyphenyl)indol-2-yl] hydrogen carbonate
SMILESCCOc1c(OC)cc2c(c1OC)c(-c1ccc(OC)cc1)c(OC(=O)O)n2Cc1ccc2nsnc2c1
InChIInChI=1S/C27H25N3O7S/c1-5-36-24-21(34-3)13-20-23(25(24)35-4)22(16-7-9-17(33-2)10-8-16)26(37-27(31)32)30(20)14-15-6-11-18-19(12-15)29-38-28-18/h6-13H,5,14H2,1-4H3,(H,31,32)
InChIKeyYZOAAVXTZSXCRZ-UHFFFAOYSA-N
MW535.58 g/mol
LogP5.84
Rot. Bonds9

About [1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-ethoxy-4,6-dimethoxy-3-(4-methoxyphenyl)indol-2-yl] hydrogen carbonate

[1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-ethoxy-4,6-dimethoxy-3-(4-methoxyphenyl)indol-2-yl] hydrogen carbonate (PubChem CID 67622463) has the molecular formula C27H25N3O7S and a molecular weight of 535.58 g/mol. Its IUPAC name is [1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-ethoxy-4,6-dimethoxy-3-(4-methoxyphenyl)indol-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-ethoxy-4,6-dimethoxy-3-(4-methoxyphenyl)indol-2-yl] hydrogen carbonate
PubChem CID67622463
Molecular FormulaC27H25N3O7S
Molecular Weight535.58 g/mol
Exact Mass535.14
IUPAC Name[1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-ethoxy-4,6-dimethoxy-3-(4-methoxyphenyl)indol-2-yl] hydrogen carbonate
SMILESCCOc1c(OC)cc2c(c1OC)c(-c1ccc(OC)cc1)c(OC(=O)O)n2Cc1ccc2nsnc2c1
InChIInChI=1S/C27H25N3O7S/c1-5-36-24-21(34-3)13-20-23(25(24)35-4)22(16-7-9-17(33-2)10-8-16)26(37-27(31)32)30(20)14-15-6-11-18-19(12-15)29-38-28-18/h6-13H,5,14H2,1-4H3,(H,31,32)
InChIKeyYZOAAVXTZSXCRZ-UHFFFAOYSA-N
XLogP5.84
TPSA114.16 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.58
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-ethoxy-4,6-dimethoxy-3-(4-methoxyphenyl)indol-2-yl] hydrogen carbonate?
The IUPAC name of [1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-ethoxy-4,6-dimethoxy-3-(4-methoxyphenyl)indol-2-yl] hydrogen carbonate (CID 67622463) is [1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-ethoxy-4,6-dimethoxy-3-(4-methoxyphenyl)indol-2-yl] hydrogen carbonate.
What is the SMILES notation for [1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-ethoxy-4,6-dimethoxy-3-(4-methoxyphenyl)indol-2-yl] hydrogen carbonate?
The canonical SMILES for [1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-ethoxy-4,6-dimethoxy-3-(4-methoxyphenyl)indol-2-yl] hydrogen carbonate is CCOc1c(OC)cc2c(c1OC)c(-c1ccc(OC)cc1)c(OC(=O)O)n2Cc1ccc2nsnc2c1.
What is the InChIKey of [1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-ethoxy-4,6-dimethoxy-3-(4-methoxyphenyl)indol-2-yl] hydrogen carbonate?
The InChIKey is YZOAAVXTZSXCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O7S/c1-5-36-24-21(34-3)13-20-23(25(24)35-4)22(16-7-9-17(33-2)10-8-16)26(37-27(31)32)30(20)14-15-6-11-18-19(12-15)29-38-28-18/h6-13H,5,14H2,1-4H3,(H,31,32).
What are the key properties of [1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-ethoxy-4,6-dimethoxy-3-(4-methoxyphenyl)indol-2-yl] hydrogen carbonate?
[1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-ethoxy-4,6-dimethoxy-3-(4-methoxyphenyl)indol-2-yl] hydrogen carbonate has a molecular weight of 535.58 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-ethoxy-4,6-dimethoxy-3-(4-methoxyphenyl)indol-2-yl] hydrogen carbonate is sourced from PubChem (CID 67622463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).