1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-methoxy-3-(4-methoxyphenyl)-6-phenylmethoxyindole-2-carboxylic acid

C31H25N3O5S — CID 67621782

IUPAC1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-methoxy-3-(4-methoxyphenyl)-6-phenylmethoxyindole-2-carboxylic acid
SMILESCOc1ccc(-c2c(C(=O)O)n(Cc3ccc4nsnc4c3)c3cc(OCc4ccccc4)c(OC)cc23)cc1
InChIInChI=1S/C31H25N3O5S/c1-37-22-11-9-21(10-12-22)29-23-15-27(38-2)28(39-18-19-6-4-3-5-7-19)16-26(23)34(30(29)31(35)36)17-20-8-13-24-25(14-20)33-40-32-24/h3-16H,17-18H2,1-2H3,(H,35,36)
InChIKeyQVKAREKSJFHLJW-UHFFFAOYSA-N
MW551.62 g/mol
LogP6.66
Rot. Bonds9

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

1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-methoxy-3-(4-methoxyphenyl)-6-phenylmethoxyindole-2-carboxylic acid (PubChem CID 67621782) has the molecular formula C31H25N3O5S and a molecular weight of 551.62 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-methoxy-3-(4-methoxyphenyl)-6-phenylmethoxyindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-methoxy-3-(4-methoxyphenyl)-6-phenylmethoxyindole-2-carboxylic acid
PubChem CID67621782
Molecular FormulaC31H25N3O5S
Molecular Weight551.62 g/mol
Exact Mass551.15
IUPAC Name1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-methoxy-3-(4-methoxyphenyl)-6-phenylmethoxyindole-2-carboxylic acid
SMILESCOc1ccc(-c2c(C(=O)O)n(Cc3ccc4nsnc4c3)c3cc(OCc4ccccc4)c(OC)cc23)cc1
InChIInChI=1S/C31H25N3O5S/c1-37-22-11-9-21(10-12-22)29-23-15-27(38-2)28(39-18-19-6-4-3-5-7-19)16-26(23)34(30(29)31(35)36)17-20-8-13-24-25(14-20)33-40-32-24/h3-16H,17-18H2,1-2H3,(H,35,36)
InChIKeyQVKAREKSJFHLJW-UHFFFAOYSA-N
XLogP6.66
TPSA95.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.62
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(4-methoxyphenyl)-5-phenylmethoxyindole-2-carboxylic acid
CID 67621948
1-(2,1,3-benzothiadiazol-5-ylmethyl)-4,5,6-trimethoxy-3-(4-methoxyphenyl)indole-2-carboxylic acid
CID 67620492
[1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-6-phenylmethoxyindol-2-yl] hydrogen carbonate
CID 67622086
[1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(2,3-dihydro-1-benzofuran-5-yl)-5-methoxy-6-phenylmethoxyindol-2-yl] hydrogen carbonate
CID 67621704
3-(2,1,3-benzothiadiazol-5-yl)-1-[(2,5-dimethoxyphenyl)methyl]-5-methoxy-6-propan-2-yloxyindole-2-carboxylic acid
CID 67622031
1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[butyl(carbamoyl)amino]-3-(4-methoxyphenyl)indole-2-carboxylic acid
CID 67622166
[3-(2,1,3-benzothiadiazol-5-yl)-5-methoxy-1-[(2-methoxyphenyl)methyl]-6-phenylmethoxyindol-2-yl] ethyl carbonate
CID 67622376
[1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-ethoxy-4,6-dimethoxy-3-(4-methoxyphenyl)indol-2-yl] hydrogen carbonate
CID 67622463
1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[4-(hydroxymethyl)phenyl]-5-(methoxycarbonylamino)indole-2-carboxylic acid
CID 67621182
1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(butylsulfonylamino)-3-(3,4-dimethoxyphenyl)indole-2-carboxylic acid
CID 67620132
2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-ethoxycarbonyloxy-5,6-dimethoxyindol-3-yl]-5-methoxyphenoxy]acetic acid
CID 67620615
3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-phenylmethoxyindole-2-carboxylic acid
CID 22676794

Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-methoxy-3-(4-methoxyphenyl)-6-phenylmethoxyindole-2-carboxylic acid?
The IUPAC name of 1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-methoxy-3-(4-methoxyphenyl)-6-phenylmethoxyindole-2-carboxylic acid (CID 67621782) is 1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-methoxy-3-(4-methoxyphenyl)-6-phenylmethoxyindole-2-carboxylic acid.
What is the SMILES notation for 1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-methoxy-3-(4-methoxyphenyl)-6-phenylmethoxyindole-2-carboxylic acid?
The canonical SMILES for 1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-methoxy-3-(4-methoxyphenyl)-6-phenylmethoxyindole-2-carboxylic acid is COc1ccc(-c2c(C(=O)O)n(Cc3ccc4nsnc4c3)c3cc(OCc4ccccc4)c(OC)cc23)cc1.
What is the InChIKey of 1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-methoxy-3-(4-methoxyphenyl)-6-phenylmethoxyindole-2-carboxylic acid?
The InChIKey is QVKAREKSJFHLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N3O5S/c1-37-22-11-9-21(10-12-22)29-23-15-27(38-2)28(39-18-19-6-4-3-5-7-19)16-26(23)34(30(29)31(35)36)17-20-8-13-24-25(14-20)33-40-32-24/h3-16H,17-18H2,1-2H3,(H,35,36).
What are the key properties of 1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-methoxy-3-(4-methoxyphenyl)-6-phenylmethoxyindole-2-carboxylic acid?
1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-methoxy-3-(4-methoxyphenyl)-6-phenylmethoxyindole-2-carboxylic acid has a molecular weight of 551.62 g/mol, XLogP of 6.66, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-methoxy-3-(4-methoxyphenyl)-6-phenylmethoxyindole-2-carboxylic acid is sourced from PubChem (CID 67621782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).