1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(4-methoxyphenyl)-5-phenylmethoxyindole-2-carboxylic acid

C30H23N3O4S — CID 67621948

IUPAC1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(4-methoxyphenyl)-5-phenylmethoxyindole-2-carboxylic acid
SMILESCOc1ccc(-c2c(C(=O)O)n(Cc3ccc4nsnc4c3)c3ccc(OCc4ccccc4)cc23)cc1
InChIInChI=1S/C30H23N3O4S/c1-36-22-10-8-21(9-11-22)28-24-16-23(37-18-19-5-3-2-4-6-19)12-14-27(24)33(29(28)30(34)35)17-20-7-13-25-26(15-20)32-38-31-25/h2-16H,17-18H2,1H3,(H,34,35)
InChIKeyUFJRTFCTSVTKEI-UHFFFAOYSA-N
MW521.60 g/mol
LogP6.65
Rot. Bonds8

About 1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(4-methoxyphenyl)-5-phenylmethoxyindole-2-carboxylic acid

1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(4-methoxyphenyl)-5-phenylmethoxyindole-2-carboxylic acid (PubChem CID 67621948) has the molecular formula C30H23N3O4S and a molecular weight of 521.60 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(4-methoxyphenyl)-5-phenylmethoxyindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(4-methoxyphenyl)-5-phenylmethoxyindole-2-carboxylic acid
PubChem CID67621948
Molecular FormulaC30H23N3O4S
Molecular Weight521.60 g/mol
Exact Mass521.14
IUPAC Name1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(4-methoxyphenyl)-5-phenylmethoxyindole-2-carboxylic acid
SMILESCOc1ccc(-c2c(C(=O)O)n(Cc3ccc4nsnc4c3)c3ccc(OCc4ccccc4)cc23)cc1
InChIInChI=1S/C30H23N3O4S/c1-36-22-10-8-21(9-11-22)28-24-16-23(37-18-19-5-3-2-4-6-19)12-14-27(24)33(29(28)30(34)35)17-20-7-13-25-26(15-20)32-38-31-25/h2-16H,17-18H2,1H3,(H,34,35)
InChIKeyUFJRTFCTSVTKEI-UHFFFAOYSA-N
XLogP6.65
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.60
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(4-methoxyphenyl)-5-phenylmethoxyindole-2-carboxylic acid?
The IUPAC name of 1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(4-methoxyphenyl)-5-phenylmethoxyindole-2-carboxylic acid (CID 67621948) is 1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(4-methoxyphenyl)-5-phenylmethoxyindole-2-carboxylic acid.
What is the SMILES notation for 1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(4-methoxyphenyl)-5-phenylmethoxyindole-2-carboxylic acid?
The canonical SMILES for 1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(4-methoxyphenyl)-5-phenylmethoxyindole-2-carboxylic acid is COc1ccc(-c2c(C(=O)O)n(Cc3ccc4nsnc4c3)c3ccc(OCc4ccccc4)cc23)cc1.
What is the InChIKey of 1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(4-methoxyphenyl)-5-phenylmethoxyindole-2-carboxylic acid?
The InChIKey is UFJRTFCTSVTKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N3O4S/c1-36-22-10-8-21(9-11-22)28-24-16-23(37-18-19-5-3-2-4-6-19)12-14-27(24)33(29(28)30(34)35)17-20-7-13-25-26(15-20)32-38-31-25/h2-16H,17-18H2,1H3,(H,34,35).
What are the key properties of 1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(4-methoxyphenyl)-5-phenylmethoxyindole-2-carboxylic acid?
1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(4-methoxyphenyl)-5-phenylmethoxyindole-2-carboxylic acid has a molecular weight of 521.60 g/mol, XLogP of 6.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(4-methoxyphenyl)-5-phenylmethoxyindole-2-carboxylic acid is sourced from PubChem (CID 67621948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).