2-[4-[[1-(3,5-dimethylphenyl)sulfonylindole-6-carbonyl]amino]phenyl]acetic acid

C25H22N2O5S — CID 24962350

IUPAC2-[4-[[1-(3,5-dimethylphenyl)sulfonylindole-6-carbonyl]amino]phenyl]acetic acid
SMILESCc1cc(C)cc(S(=O)(=O)n2ccc3ccc(C(=O)Nc4ccc(CC(=O)O)cc4)cc32)c1
InChIInChI=1S/C25H22N2O5S/c1-16-11-17(2)13-22(12-16)33(31,32)27-10-9-19-5-6-20(15-23(19)27)25(30)26-21-7-3-18(4-8-21)14-24(28)29/h3-13,15H,14H2,1-2H3,(H,26,30)(H,28,29)
InChIKeySIJNVSUMUVFRMN-UHFFFAOYSA-N
MW462.53 g/mol
LogP4.37
Rot. Bonds6

About 2-[4-[[1-(3,5-dimethylphenyl)sulfonylindole-6-carbonyl]amino]phenyl]acetic acid

2-[4-[[1-(3,5-dimethylphenyl)sulfonylindole-6-carbonyl]amino]phenyl]acetic acid (PubChem CID 24962350) has the molecular formula C25H22N2O5S and a molecular weight of 462.53 g/mol. Its IUPAC name is 2-[4-[[1-(3,5-dimethylphenyl)sulfonylindole-6-carbonyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[1-(3,5-dimethylphenyl)sulfonylindole-6-carbonyl]amino]phenyl]acetic acid
PubChem CID24962350
Molecular FormulaC25H22N2O5S
Molecular Weight462.53 g/mol
Exact Mass462.12
IUPAC Name2-[4-[[1-(3,5-dimethylphenyl)sulfonylindole-6-carbonyl]amino]phenyl]acetic acid
SMILESCc1cc(C)cc(S(=O)(=O)n2ccc3ccc(C(=O)Nc4ccc(CC(=O)O)cc4)cc32)c1
InChIInChI=1S/C25H22N2O5S/c1-16-11-17(2)13-22(12-16)33(31,32)27-10-9-19-5-6-20(15-23(19)27)25(30)26-21-7-3-18(4-8-21)14-24(28)29/h3-13,15H,14H2,1-2H3,(H,26,30)(H,28,29)
InChIKeySIJNVSUMUVFRMN-UHFFFAOYSA-N
XLogP4.37
TPSA105.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(3,5-dimethylphenyl)sulfonylindole-6-carbonyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[1-(3,5-dimethylphenyl)sulfonylindole-6-carbonyl]amino]phenyl]acetic acid (CID 24962350) is 2-[4-[[1-(3,5-dimethylphenyl)sulfonylindole-6-carbonyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[1-(3,5-dimethylphenyl)sulfonylindole-6-carbonyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[1-(3,5-dimethylphenyl)sulfonylindole-6-carbonyl]amino]phenyl]acetic acid is Cc1cc(C)cc(S(=O)(=O)n2ccc3ccc(C(=O)Nc4ccc(CC(=O)O)cc4)cc32)c1.
What is the InChIKey of 2-[4-[[1-(3,5-dimethylphenyl)sulfonylindole-6-carbonyl]amino]phenyl]acetic acid?
The InChIKey is SIJNVSUMUVFRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5S/c1-16-11-17(2)13-22(12-16)33(31,32)27-10-9-19-5-6-20(15-23(19)27)25(30)26-21-7-3-18(4-8-21)14-24(28)29/h3-13,15H,14H2,1-2H3,(H,26,30)(H,28,29).
What are the key properties of 2-[4-[[1-(3,5-dimethylphenyl)sulfonylindole-6-carbonyl]amino]phenyl]acetic acid?
2-[4-[[1-(3,5-dimethylphenyl)sulfonylindole-6-carbonyl]amino]phenyl]acetic acid has a molecular weight of 462.53 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(3,5-dimethylphenyl)sulfonylindole-6-carbonyl]amino]phenyl]acetic acid is sourced from PubChem (CID 24962350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).