3-(2,1,3-benzothiadiazol-5-yl)-1-[(2,5-dimethoxyphenyl)methyl]-5-methoxy-6-propan-2-yloxyindole-2-carboxylic acid

C28H27N3O6S — CID 67622031

IUPAC3-(2,1,3-benzothiadiazol-5-yl)-1-[(2,5-dimethoxyphenyl)methyl]-5-methoxy-6-propan-2-yloxyindole-2-carboxylic acid
SMILESCOc1ccc(OC)c(Cn2c(C(=O)O)c(-c3ccc4nsnc4c3)c3cc(OC)c(OC(C)C)cc32)c1
InChIInChI=1S/C28H27N3O6S/c1-15(2)37-25-13-22-19(12-24(25)36-5)26(16-6-8-20-21(11-16)30-38-29-20)27(28(32)33)31(22)14-17-10-18(34-3)7-9-23(17)35-4/h6-13,15H,14H2,1-5H3,(H,32,33)
InChIKeySKFURHCWLZGYDV-UHFFFAOYSA-N
MW533.61 g/mol
LogP5.87
Rot. Bonds9

About 3-(2,1,3-benzothiadiazol-5-yl)-1-[(2,5-dimethoxyphenyl)methyl]-5-methoxy-6-propan-2-yloxyindole-2-carboxylic acid

3-(2,1,3-benzothiadiazol-5-yl)-1-[(2,5-dimethoxyphenyl)methyl]-5-methoxy-6-propan-2-yloxyindole-2-carboxylic acid (PubChem CID 67622031) has the molecular formula C28H27N3O6S and a molecular weight of 533.61 g/mol. Its IUPAC name is 3-(2,1,3-benzothiadiazol-5-yl)-1-[(2,5-dimethoxyphenyl)methyl]-5-methoxy-6-propan-2-yloxyindole-2-carboxylic acid.

Molecular Properties

Compound Name3-(2,1,3-benzothiadiazol-5-yl)-1-[(2,5-dimethoxyphenyl)methyl]-5-methoxy-6-propan-2-yloxyindole-2-carboxylic acid
PubChem CID67622031
Molecular FormulaC28H27N3O6S
Molecular Weight533.61 g/mol
Exact Mass533.16
IUPAC Name3-(2,1,3-benzothiadiazol-5-yl)-1-[(2,5-dimethoxyphenyl)methyl]-5-methoxy-6-propan-2-yloxyindole-2-carboxylic acid
SMILESCOc1ccc(OC)c(Cn2c(C(=O)O)c(-c3ccc4nsnc4c3)c3cc(OC)c(OC(C)C)cc32)c1
InChIInChI=1S/C28H27N3O6S/c1-15(2)37-25-13-22-19(12-24(25)36-5)26(16-6-8-20-21(11-16)30-38-29-20)27(28(32)33)31(22)14-17-10-18(34-3)7-9-23(17)35-4/h6-13,15H,14H2,1-5H3,(H,32,33)
InChIKeySKFURHCWLZGYDV-UHFFFAOYSA-N
XLogP5.87
TPSA104.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.61
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-1-[(2,5-dimethoxyphenyl)methyl]-5-methoxy-6-propan-2-yloxyindole-2-carboxylic acid?
The IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-1-[(2,5-dimethoxyphenyl)methyl]-5-methoxy-6-propan-2-yloxyindole-2-carboxylic acid (CID 67622031) is 3-(2,1,3-benzothiadiazol-5-yl)-1-[(2,5-dimethoxyphenyl)methyl]-5-methoxy-6-propan-2-yloxyindole-2-carboxylic acid.
What is the SMILES notation for 3-(2,1,3-benzothiadiazol-5-yl)-1-[(2,5-dimethoxyphenyl)methyl]-5-methoxy-6-propan-2-yloxyindole-2-carboxylic acid?
The canonical SMILES for 3-(2,1,3-benzothiadiazol-5-yl)-1-[(2,5-dimethoxyphenyl)methyl]-5-methoxy-6-propan-2-yloxyindole-2-carboxylic acid is COc1ccc(OC)c(Cn2c(C(=O)O)c(-c3ccc4nsnc4c3)c3cc(OC)c(OC(C)C)cc32)c1.
What is the InChIKey of 3-(2,1,3-benzothiadiazol-5-yl)-1-[(2,5-dimethoxyphenyl)methyl]-5-methoxy-6-propan-2-yloxyindole-2-carboxylic acid?
The InChIKey is SKFURHCWLZGYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O6S/c1-15(2)37-25-13-22-19(12-24(25)36-5)26(16-6-8-20-21(11-16)30-38-29-20)27(28(32)33)31(22)14-17-10-18(34-3)7-9-23(17)35-4/h6-13,15H,14H2,1-5H3,(H,32,33).
What are the key properties of 3-(2,1,3-benzothiadiazol-5-yl)-1-[(2,5-dimethoxyphenyl)methyl]-5-methoxy-6-propan-2-yloxyindole-2-carboxylic acid?
3-(2,1,3-benzothiadiazol-5-yl)-1-[(2,5-dimethoxyphenyl)methyl]-5-methoxy-6-propan-2-yloxyindole-2-carboxylic acid has a molecular weight of 533.61 g/mol, XLogP of 5.87, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,1,3-benzothiadiazol-5-yl)-1-[(2,5-dimethoxyphenyl)methyl]-5-methoxy-6-propan-2-yloxyindole-2-carboxylic acid is sourced from PubChem (CID 67622031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).