2-[N-methylsulfonyl-4-[[(2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]anilino]acetic acid

C24H21N3O5S — CID 90788794

IUPAC2-[N-methylsulfonyl-4-[[(2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]anilino]acetic acid
SMILESCS(=O)(=O)N(CC(=O)O)c1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3ccccc32)cc1
InChIInChI=1S/C24H21N3O5S/c1-33(31,32)27(15-21(28)29)18-13-11-17(12-14-18)25-23(16-7-3-2-4-8-16)22-19-9-5-6-10-20(19)26-24(22)30/h2-14,22H,15H2,1H3,(H,26,30)(H,28,29)/b25-23+
InChIKeyUGXPPAUDMMJFLP-WJTDDFOZSA-N
MW463.52 g/mol
LogP3.39
Rot. Bonds7

About 2-[N-methylsulfonyl-4-[[(2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]anilino]acetic acid

2-[N-methylsulfonyl-4-[[(2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]anilino]acetic acid (PubChem CID 90788794) has the molecular formula C24H21N3O5S and a molecular weight of 463.52 g/mol. Its IUPAC name is 2-[N-methylsulfonyl-4-[[(2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]anilino]acetic acid.

Molecular Properties

Compound Name2-[N-methylsulfonyl-4-[[(2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]anilino]acetic acid
PubChem CID90788794
Molecular FormulaC24H21N3O5S
Molecular Weight463.52 g/mol
Exact Mass463.12
IUPAC Name2-[N-methylsulfonyl-4-[[(2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]anilino]acetic acid
SMILESCS(=O)(=O)N(CC(=O)O)c1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3ccccc32)cc1
InChIInChI=1S/C24H21N3O5S/c1-33(31,32)27(15-21(28)29)18-13-11-17(12-14-18)25-23(16-7-3-2-4-8-16)22-19-9-5-6-10-20(19)26-24(22)30/h2-14,22H,15H2,1H3,(H,26,30)(H,28,29)/b25-23+
InChIKeyUGXPPAUDMMJFLP-WJTDDFOZSA-N
XLogP3.39
TPSA116.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-methylsulfonyl-4-[[(2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]anilino]acetic acid?
The IUPAC name of 2-[N-methylsulfonyl-4-[[(2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]anilino]acetic acid (CID 90788794) is 2-[N-methylsulfonyl-4-[[(2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]anilino]acetic acid.
What is the SMILES notation for 2-[N-methylsulfonyl-4-[[(2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]anilino]acetic acid?
The canonical SMILES for 2-[N-methylsulfonyl-4-[[(2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]anilino]acetic acid is CS(=O)(=O)N(CC(=O)O)c1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3ccccc32)cc1.
What is the InChIKey of 2-[N-methylsulfonyl-4-[[(2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]anilino]acetic acid?
The InChIKey is UGXPPAUDMMJFLP-WJTDDFOZSA-N. The full InChI is InChI=1S/C24H21N3O5S/c1-33(31,32)27(15-21(28)29)18-13-11-17(12-14-18)25-23(16-7-3-2-4-8-16)22-19-9-5-6-10-20(19)26-24(22)30/h2-14,22H,15H2,1H3,(H,26,30)(H,28,29)/b25-23+.
What are the key properties of 2-[N-methylsulfonyl-4-[[(2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]anilino]acetic acid?
2-[N-methylsulfonyl-4-[[(2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]anilino]acetic acid has a molecular weight of 463.52 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-methylsulfonyl-4-[[(2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]anilino]acetic acid is sourced from PubChem (CID 90788794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).