1-(2,1,3-benzothiadiazol-5-ylmethyl)-4,5,6-trimethoxy-3-(4-methoxyphenyl)indole-2-carboxylic acid

C26H23N3O6S — CID 67620492

IUPAC1-(2,1,3-benzothiadiazol-5-ylmethyl)-4,5,6-trimethoxy-3-(4-methoxyphenyl)indole-2-carboxylic acid
SMILESCOc1ccc(-c2c(C(=O)O)n(Cc3ccc4nsnc4c3)c3cc(OC)c(OC)c(OC)c23)cc1
InChIInChI=1S/C26H23N3O6S/c1-32-16-8-6-15(7-9-16)21-22-19(12-20(33-2)24(34-3)25(22)35-4)29(23(21)26(30)31)13-14-5-10-17-18(11-14)28-36-27-17/h5-12H,13H2,1-4H3,(H,30,31)
InChIKeyKUYXZGTYUJQCMC-UHFFFAOYSA-N
MW505.55 g/mol
LogP5.09
Rot. Bonds8

About 1-(2,1,3-benzothiadiazol-5-ylmethyl)-4,5,6-trimethoxy-3-(4-methoxyphenyl)indole-2-carboxylic acid

1-(2,1,3-benzothiadiazol-5-ylmethyl)-4,5,6-trimethoxy-3-(4-methoxyphenyl)indole-2-carboxylic acid (PubChem CID 67620492) has the molecular formula C26H23N3O6S and a molecular weight of 505.55 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-5-ylmethyl)-4,5,6-trimethoxy-3-(4-methoxyphenyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-(2,1,3-benzothiadiazol-5-ylmethyl)-4,5,6-trimethoxy-3-(4-methoxyphenyl)indole-2-carboxylic acid
PubChem CID67620492
Molecular FormulaC26H23N3O6S
Molecular Weight505.55 g/mol
Exact Mass505.13
IUPAC Name1-(2,1,3-benzothiadiazol-5-ylmethyl)-4,5,6-trimethoxy-3-(4-methoxyphenyl)indole-2-carboxylic acid
SMILESCOc1ccc(-c2c(C(=O)O)n(Cc3ccc4nsnc4c3)c3cc(OC)c(OC)c(OC)c23)cc1
InChIInChI=1S/C26H23N3O6S/c1-32-16-8-6-15(7-9-16)21-22-19(12-20(33-2)24(34-3)25(22)35-4)29(23(21)26(30)31)13-14-5-10-17-18(11-14)28-36-27-17/h5-12H,13H2,1-4H3,(H,30,31)
InChIKeyKUYXZGTYUJQCMC-UHFFFAOYSA-N
XLogP5.09
TPSA104.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.55
LogP ≤ 55.09
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)-4,5,6-trimethoxy-3-(4-methoxyphenyl)indole-2-carboxylic acid?
The IUPAC name of 1-(2,1,3-benzothiadiazol-5-ylmethyl)-4,5,6-trimethoxy-3-(4-methoxyphenyl)indole-2-carboxylic acid (CID 67620492) is 1-(2,1,3-benzothiadiazol-5-ylmethyl)-4,5,6-trimethoxy-3-(4-methoxyphenyl)indole-2-carboxylic acid.
What is the SMILES notation for 1-(2,1,3-benzothiadiazol-5-ylmethyl)-4,5,6-trimethoxy-3-(4-methoxyphenyl)indole-2-carboxylic acid?
The canonical SMILES for 1-(2,1,3-benzothiadiazol-5-ylmethyl)-4,5,6-trimethoxy-3-(4-methoxyphenyl)indole-2-carboxylic acid is COc1ccc(-c2c(C(=O)O)n(Cc3ccc4nsnc4c3)c3cc(OC)c(OC)c(OC)c23)cc1.
What is the InChIKey of 1-(2,1,3-benzothiadiazol-5-ylmethyl)-4,5,6-trimethoxy-3-(4-methoxyphenyl)indole-2-carboxylic acid?
The InChIKey is KUYXZGTYUJQCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O6S/c1-32-16-8-6-15(7-9-16)21-22-19(12-20(33-2)24(34-3)25(22)35-4)29(23(21)26(30)31)13-14-5-10-17-18(11-14)28-36-27-17/h5-12H,13H2,1-4H3,(H,30,31).
What are the key properties of 1-(2,1,3-benzothiadiazol-5-ylmethyl)-4,5,6-trimethoxy-3-(4-methoxyphenyl)indole-2-carboxylic acid?
1-(2,1,3-benzothiadiazol-5-ylmethyl)-4,5,6-trimethoxy-3-(4-methoxyphenyl)indole-2-carboxylic acid has a molecular weight of 505.55 g/mol, XLogP of 5.09, 8 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)-4,5,6-trimethoxy-3-(4-methoxyphenyl)indole-2-carboxylic acid is sourced from PubChem (CID 67620492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).