1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[4-(hydroxymethyl)phenyl]-5-(methoxycarbonylamino)indole-2-carboxylic acid

C25H20N4O5S — CID 67621182

IUPAC1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[4-(hydroxymethyl)phenyl]-5-(methoxycarbonylamino)indole-2-carboxylic acid
SMILESCOC(=O)Nc1ccc2c(c1)c(-c1ccc(CO)cc1)c(C(=O)O)n2Cc1ccc2nsnc2c1
InChIInChI=1S/C25H20N4O5S/c1-34-25(33)26-17-7-9-21-18(11-17)22(16-5-2-14(13-30)3-6-16)23(24(31)32)29(21)12-15-4-8-19-20(10-15)28-35-27-19/h2-11,30H,12-13H2,1H3,(H,26,33)(H,31,32)
InChIKeyKTJKOWZPYOWQCL-UHFFFAOYSA-N
MW488.53 g/mol
LogP4.73
Rot. Bonds6

About 1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[4-(hydroxymethyl)phenyl]-5-(methoxycarbonylamino)indole-2-carboxylic acid

1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[4-(hydroxymethyl)phenyl]-5-(methoxycarbonylamino)indole-2-carboxylic acid (PubChem CID 67621182) has the molecular formula C25H20N4O5S and a molecular weight of 488.53 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[4-(hydroxymethyl)phenyl]-5-(methoxycarbonylamino)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[4-(hydroxymethyl)phenyl]-5-(methoxycarbonylamino)indole-2-carboxylic acid
PubChem CID67621182
Molecular FormulaC25H20N4O5S
Molecular Weight488.53 g/mol
Exact Mass488.12
IUPAC Name1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[4-(hydroxymethyl)phenyl]-5-(methoxycarbonylamino)indole-2-carboxylic acid
SMILESCOC(=O)Nc1ccc2c(c1)c(-c1ccc(CO)cc1)c(C(=O)O)n2Cc1ccc2nsnc2c1
InChIInChI=1S/C25H20N4O5S/c1-34-25(33)26-17-7-9-21-18(11-17)22(16-5-2-14(13-30)3-6-16)23(24(31)32)29(21)12-15-4-8-19-20(10-15)28-35-27-19/h2-11,30H,12-13H2,1H3,(H,26,33)(H,31,32)
InChIKeyKTJKOWZPYOWQCL-UHFFFAOYSA-N
XLogP4.73
TPSA126.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[4-(hydroxymethyl)phenyl]-5-(methoxycarbonylamino)indole-2-carboxylic acid?
The IUPAC name of 1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[4-(hydroxymethyl)phenyl]-5-(methoxycarbonylamino)indole-2-carboxylic acid (CID 67621182) is 1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[4-(hydroxymethyl)phenyl]-5-(methoxycarbonylamino)indole-2-carboxylic acid.
What is the SMILES notation for 1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[4-(hydroxymethyl)phenyl]-5-(methoxycarbonylamino)indole-2-carboxylic acid?
The canonical SMILES for 1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[4-(hydroxymethyl)phenyl]-5-(methoxycarbonylamino)indole-2-carboxylic acid is COC(=O)Nc1ccc2c(c1)c(-c1ccc(CO)cc1)c(C(=O)O)n2Cc1ccc2nsnc2c1.
What is the InChIKey of 1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[4-(hydroxymethyl)phenyl]-5-(methoxycarbonylamino)indole-2-carboxylic acid?
The InChIKey is KTJKOWZPYOWQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O5S/c1-34-25(33)26-17-7-9-21-18(11-17)22(16-5-2-14(13-30)3-6-16)23(24(31)32)29(21)12-15-4-8-19-20(10-15)28-35-27-19/h2-11,30H,12-13H2,1H3,(H,26,33)(H,31,32).
What are the key properties of 1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[4-(hydroxymethyl)phenyl]-5-(methoxycarbonylamino)indole-2-carboxylic acid?
1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[4-(hydroxymethyl)phenyl]-5-(methoxycarbonylamino)indole-2-carboxylic acid has a molecular weight of 488.53 g/mol, XLogP of 4.73, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[4-(hydroxymethyl)phenyl]-5-(methoxycarbonylamino)indole-2-carboxylic acid is sourced from PubChem (CID 67621182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).