2-[4-[[1-(2-methoxy-5-methylphenyl)sulfonyl-2,3-dihydroindole-6-carbonyl]amino]phenyl]acetic acid

C25H24N2O6S — CID 24962352

IUPAC2-[4-[[1-(2-methoxy-5-methylphenyl)sulfonyl-2,3-dihydroindole-6-carbonyl]amino]phenyl]acetic acid
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCc2ccc(C(=O)Nc3ccc(CC(=O)O)cc3)cc21
InChIInChI=1S/C25H24N2O6S/c1-16-3-10-22(33-2)23(13-16)34(31,32)27-12-11-18-6-7-19(15-21(18)27)25(30)26-20-8-4-17(5-9-20)14-24(28)29/h3-10,13,15H,11-12,14H2,1-2H3,(H,26,30)(H,28,29)
InChIKeyURNMEIVAHNHFQB-UHFFFAOYSA-N
MW480.54 g/mol
LogP3.63
Rot. Bonds7

About 2-[4-[[1-(2-methoxy-5-methylphenyl)sulfonyl-2,3-dihydroindole-6-carbonyl]amino]phenyl]acetic acid

2-[4-[[1-(2-methoxy-5-methylphenyl)sulfonyl-2,3-dihydroindole-6-carbonyl]amino]phenyl]acetic acid (PubChem CID 24962352) has the molecular formula C25H24N2O6S and a molecular weight of 480.54 g/mol. Its IUPAC name is 2-[4-[[1-(2-methoxy-5-methylphenyl)sulfonyl-2,3-dihydroindole-6-carbonyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[1-(2-methoxy-5-methylphenyl)sulfonyl-2,3-dihydroindole-6-carbonyl]amino]phenyl]acetic acid
PubChem CID24962352
Molecular FormulaC25H24N2O6S
Molecular Weight480.54 g/mol
Exact Mass480.14
IUPAC Name2-[4-[[1-(2-methoxy-5-methylphenyl)sulfonyl-2,3-dihydroindole-6-carbonyl]amino]phenyl]acetic acid
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCc2ccc(C(=O)Nc3ccc(CC(=O)O)cc3)cc21
InChIInChI=1S/C25H24N2O6S/c1-16-3-10-22(33-2)23(13-16)34(31,32)27-12-11-18-6-7-19(15-21(18)27)25(30)26-20-8-4-17(5-9-20)14-24(28)29/h3-10,13,15H,11-12,14H2,1-2H3,(H,26,30)(H,28,29)
InChIKeyURNMEIVAHNHFQB-UHFFFAOYSA-N
XLogP3.63
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(2-methoxy-5-methylphenyl)sulfonyl-2,3-dihydroindole-6-carbonyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[1-(2-methoxy-5-methylphenyl)sulfonyl-2,3-dihydroindole-6-carbonyl]amino]phenyl]acetic acid (CID 24962352) is 2-[4-[[1-(2-methoxy-5-methylphenyl)sulfonyl-2,3-dihydroindole-6-carbonyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[1-(2-methoxy-5-methylphenyl)sulfonyl-2,3-dihydroindole-6-carbonyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[1-(2-methoxy-5-methylphenyl)sulfonyl-2,3-dihydroindole-6-carbonyl]amino]phenyl]acetic acid is COc1ccc(C)cc1S(=O)(=O)N1CCc2ccc(C(=O)Nc3ccc(CC(=O)O)cc3)cc21.
What is the InChIKey of 2-[4-[[1-(2-methoxy-5-methylphenyl)sulfonyl-2,3-dihydroindole-6-carbonyl]amino]phenyl]acetic acid?
The InChIKey is URNMEIVAHNHFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O6S/c1-16-3-10-22(33-2)23(13-16)34(31,32)27-12-11-18-6-7-19(15-21(18)27)25(30)26-20-8-4-17(5-9-20)14-24(28)29/h3-10,13,15H,11-12,14H2,1-2H3,(H,26,30)(H,28,29).
What are the key properties of 2-[4-[[1-(2-methoxy-5-methylphenyl)sulfonyl-2,3-dihydroindole-6-carbonyl]amino]phenyl]acetic acid?
2-[4-[[1-(2-methoxy-5-methylphenyl)sulfonyl-2,3-dihydroindole-6-carbonyl]amino]phenyl]acetic acid has a molecular weight of 480.54 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(2-methoxy-5-methylphenyl)sulfonyl-2,3-dihydroindole-6-carbonyl]amino]phenyl]acetic acid is sourced from PubChem (CID 24962352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).