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

C25H24N2O5S — CID 24962709

IUPAC2-[4-[[1-(3,5-dimethylphenyl)sulfonyl-2,3-dihydroindole-6-carbonyl]amino]phenyl]acetic acid
SMILESCc1cc(C)cc(S(=O)(=O)N2CCc3ccc(C(=O)Nc4ccc(CC(=O)O)cc4)cc32)c1
InChIInChI=1S/C25H24N2O5S/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/h3-8,11-13,15H,9-10,14H2,1-2H3,(H,26,30)(H,28,29)
InChIKeyDVQMICAQNACCIH-UHFFFAOYSA-N
MW464.54 g/mol
LogP3.93
Rot. Bonds6

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

2-[4-[[1-(3,5-dimethylphenyl)sulfonyl-2,3-dihydroindole-6-carbonyl]amino]phenyl]acetic acid (PubChem CID 24962709) has the molecular formula C25H24N2O5S and a molecular weight of 464.54 g/mol. Its IUPAC name is 2-[4-[[1-(3,5-dimethylphenyl)sulfonyl-2,3-dihydroindole-6-carbonyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[1-(3,5-dimethylphenyl)sulfonyl-2,3-dihydroindole-6-carbonyl]amino]phenyl]acetic acid
PubChem CID24962709
Molecular FormulaC25H24N2O5S
Molecular Weight464.54 g/mol
Exact Mass464.14
IUPAC Name2-[4-[[1-(3,5-dimethylphenyl)sulfonyl-2,3-dihydroindole-6-carbonyl]amino]phenyl]acetic acid
SMILESCc1cc(C)cc(S(=O)(=O)N2CCc3ccc(C(=O)Nc4ccc(CC(=O)O)cc4)cc32)c1
InChIInChI=1S/C25H24N2O5S/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/h3-8,11-13,15H,9-10,14H2,1-2H3,(H,26,30)(H,28,29)
InChIKeyDVQMICAQNACCIH-UHFFFAOYSA-N
XLogP3.93
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[1-(3,5-dimethylphenyl)sulfonyl-2,3-dihydroindole-6-carbonyl]amino]phenyl]acetic acid with MolForge

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Related Compounds

4-[[4-(3,5-dimethylphenyl)sulfonyl-1-oxo-2,3-dihydro-1λ4,4-benzothiazine-6-carbonyl]amino]benzoic acid
CID 46212945
4-[[4-(3,5-dimethylphenyl)sulfonyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-6-carbonyl]amino]benzoic acid
CID 46212944
1-(4-chlorophenyl)sulfonyl-N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-2,3-dihydroindole-5-carboxamide
CID 100765353
3-(2,3-dihydroindol-1-ylsulfonyl)-N-phenylbenzamide
CID 2704832
2-[4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-4-methyl-2,3-dihydroindole-6-carbonyl]amino]phenyl]acetic acid
CID 24962708
1-(benzenesulfonyl)-N-(4-ethoxyphenyl)-2,3-dihydroindole-5-carboxamide
CID 46262869
N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-4-phenylbenzamide
CID 1010301
4-(2,3-dihydroindol-1-ylsulfonyl)-N-(3-methylphenyl)benzamide
CID 109061663
ethyl 1-[4-[[1-(benzenesulfonyl)-2,3-dihydroindole-5-carbonyl]amino]phenyl]cyclopropane-1-carboxylate
CID 100766467
N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-4-methylbenzamide
CID 18565156
3,4-diethoxy-N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide
CID 27655748
1-(4-chlorophenyl)sulfonyl-N-[4-(cyanomethyl)phenyl]-2,3-dihydroindole-5-carboxamide
CID 100801370

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(3,5-dimethylphenyl)sulfonyl-2,3-dihydroindole-6-carbonyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[1-(3,5-dimethylphenyl)sulfonyl-2,3-dihydroindole-6-carbonyl]amino]phenyl]acetic acid (CID 24962709) is 2-[4-[[1-(3,5-dimethylphenyl)sulfonyl-2,3-dihydroindole-6-carbonyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[1-(3,5-dimethylphenyl)sulfonyl-2,3-dihydroindole-6-carbonyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[1-(3,5-dimethylphenyl)sulfonyl-2,3-dihydroindole-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)sulfonyl-2,3-dihydroindole-6-carbonyl]amino]phenyl]acetic acid?
The InChIKey is DVQMICAQNACCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5S/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/h3-8,11-13,15H,9-10,14H2,1-2H3,(H,26,30)(H,28,29).
What are the key properties of 2-[4-[[1-(3,5-dimethylphenyl)sulfonyl-2,3-dihydroindole-6-carbonyl]amino]phenyl]acetic acid?
2-[4-[[1-(3,5-dimethylphenyl)sulfonyl-2,3-dihydroindole-6-carbonyl]amino]phenyl]acetic acid has a molecular weight of 464.54 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(3,5-dimethylphenyl)sulfonyl-2,3-dihydroindole-6-carbonyl]amino]phenyl]acetic acid is sourced from PubChem (CID 24962709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).