2-[2-[1-(benzenesulfonyl)indol-2-yl]ethyl]benzoic acid

C23H19NO4S — CID 10669010

IUPAC2-[2-[1-(benzenesulfonyl)indol-2-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccccc1CCc1cc2ccccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H19NO4S/c25-23(26)21-12-6-4-8-17(21)14-15-19-16-18-9-5-7-13-22(18)24(19)29(27,28)20-10-2-1-3-11-20/h1-13,16H,14-15H2,(H,25,26)
InChIKeyUETRPHWQPJVTOM-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.36
Rot. Bonds6

About 2-[2-[1-(benzenesulfonyl)indol-2-yl]ethyl]benzoic acid

2-[2-[1-(benzenesulfonyl)indol-2-yl]ethyl]benzoic acid (PubChem CID 10669010) has the molecular formula C23H19NO4S and a molecular weight of 405.48 g/mol. Its IUPAC name is 2-[2-[1-(benzenesulfonyl)indol-2-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[1-(benzenesulfonyl)indol-2-yl]ethyl]benzoic acid
PubChem CID10669010
Molecular FormulaC23H19NO4S
Molecular Weight405.48 g/mol
Exact Mass405.10
IUPAC Name2-[2-[1-(benzenesulfonyl)indol-2-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccccc1CCc1cc2ccccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H19NO4S/c25-23(26)21-12-6-4-8-17(21)14-15-19-16-18-9-5-7-13-22(18)24(19)29(27,28)20-10-2-1-3-11-20/h1-13,16H,14-15H2,(H,25,26)
InChIKeyUETRPHWQPJVTOM-UHFFFAOYSA-N
XLogP4.36
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(benzenesulfonyl)indol-2-yl]ethyl]benzoic acid?
The IUPAC name of 2-[2-[1-(benzenesulfonyl)indol-2-yl]ethyl]benzoic acid (CID 10669010) is 2-[2-[1-(benzenesulfonyl)indol-2-yl]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[1-(benzenesulfonyl)indol-2-yl]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[1-(benzenesulfonyl)indol-2-yl]ethyl]benzoic acid is O=C(O)c1ccccc1CCc1cc2ccccc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[2-[1-(benzenesulfonyl)indol-2-yl]ethyl]benzoic acid?
The InChIKey is UETRPHWQPJVTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO4S/c25-23(26)21-12-6-4-8-17(21)14-15-19-16-18-9-5-7-13-22(18)24(19)29(27,28)20-10-2-1-3-11-20/h1-13,16H,14-15H2,(H,25,26).
What are the key properties of 2-[2-[1-(benzenesulfonyl)indol-2-yl]ethyl]benzoic acid?
2-[2-[1-(benzenesulfonyl)indol-2-yl]ethyl]benzoic acid has a molecular weight of 405.48 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(benzenesulfonyl)indol-2-yl]ethyl]benzoic acid is sourced from PubChem (CID 10669010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).