1-(benzenesulfonyl)-2-[hydroxy(phenyl)methyl]indole-3-carboxylic acid

C22H17NO5S — CID 143599939

IUPAC1-(benzenesulfonyl)-2-[hydroxy(phenyl)methyl]indole-3-carboxylic acid
SMILESO=C(O)c1c(C(O)c2ccccc2)n(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C22H17NO5S/c24-21(15-9-3-1-4-10-15)20-19(22(25)26)17-13-7-8-14-18(17)23(20)29(27,28)16-11-5-2-6-12-16/h1-14,21,24H,(H,25,26)
InChIKeyMNVHWQNZKCBSDB-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.66
Rot. Bonds5

About 1-(benzenesulfonyl)-2-[hydroxy(phenyl)methyl]indole-3-carboxylic acid

1-(benzenesulfonyl)-2-[hydroxy(phenyl)methyl]indole-3-carboxylic acid (PubChem CID 143599939) has the molecular formula C22H17NO5S and a molecular weight of 407.45 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-[hydroxy(phenyl)methyl]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-[hydroxy(phenyl)methyl]indole-3-carboxylic acid
PubChem CID143599939
Molecular FormulaC22H17NO5S
Molecular Weight407.45 g/mol
Exact Mass407.08
IUPAC Name1-(benzenesulfonyl)-2-[hydroxy(phenyl)methyl]indole-3-carboxylic acid
SMILESO=C(O)c1c(C(O)c2ccccc2)n(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C22H17NO5S/c24-21(15-9-3-1-4-10-15)20-19(22(25)26)17-13-7-8-14-18(17)23(20)29(27,28)16-11-5-2-6-12-16/h1-14,21,24H,(H,25,26)
InChIKeyMNVHWQNZKCBSDB-UHFFFAOYSA-N
XLogP3.66
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-[hydroxy(phenyl)methyl]indole-3-carboxylic acid?
The IUPAC name of 1-(benzenesulfonyl)-2-[hydroxy(phenyl)methyl]indole-3-carboxylic acid (CID 143599939) is 1-(benzenesulfonyl)-2-[hydroxy(phenyl)methyl]indole-3-carboxylic acid.
What is the SMILES notation for 1-(benzenesulfonyl)-2-[hydroxy(phenyl)methyl]indole-3-carboxylic acid?
The canonical SMILES for 1-(benzenesulfonyl)-2-[hydroxy(phenyl)methyl]indole-3-carboxylic acid is O=C(O)c1c(C(O)c2ccccc2)n(S(=O)(=O)c2ccccc2)c2ccccc12.
What is the InChIKey of 1-(benzenesulfonyl)-2-[hydroxy(phenyl)methyl]indole-3-carboxylic acid?
The InChIKey is MNVHWQNZKCBSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO5S/c24-21(15-9-3-1-4-10-15)20-19(22(25)26)17-13-7-8-14-18(17)23(20)29(27,28)16-11-5-2-6-12-16/h1-14,21,24H,(H,25,26).
What are the key properties of 1-(benzenesulfonyl)-2-[hydroxy(phenyl)methyl]indole-3-carboxylic acid?
1-(benzenesulfonyl)-2-[hydroxy(phenyl)methyl]indole-3-carboxylic acid has a molecular weight of 407.45 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-[hydroxy(phenyl)methyl]indole-3-carboxylic acid is sourced from PubChem (CID 143599939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).