6-[[3-[1-(4-aminophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]pyridine-2-carboxylic acid

C25H23N3O3 — CID 77488780

IUPAC6-[[3-[1-(4-aminophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]pyridine-2-carboxylic acid
SMILESCC(C)C(=C1C(=O)N(Cc2cccc(C(=O)O)n2)c2ccccc21)c1ccc(N)cc1
InChIInChI=1S/C25H23N3O3/c1-15(2)22(16-10-12-17(26)13-11-16)23-19-7-3-4-9-21(19)28(24(23)29)14-18-6-5-8-20(27-18)25(30)31/h3-13,15H,14,26H2,1-2H3,(H,30,31)
InChIKeyOWSYVVXQVNDYLU-UHFFFAOYSA-N
MW413.48 g/mol
LogP4.48
Rot. Bonds5

About 6-[[3-[1-(4-aminophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]pyridine-2-carboxylic acid

6-[[3-[1-(4-aminophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]pyridine-2-carboxylic acid (PubChem CID 77488780) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is 6-[[3-[1-(4-aminophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[3-[1-(4-aminophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]pyridine-2-carboxylic acid
PubChem CID77488780
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC Name6-[[3-[1-(4-aminophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]pyridine-2-carboxylic acid
SMILESCC(C)C(=C1C(=O)N(Cc2cccc(C(=O)O)n2)c2ccccc21)c1ccc(N)cc1
InChIInChI=1S/C25H23N3O3/c1-15(2)22(16-10-12-17(26)13-11-16)23-19-7-3-4-9-21(19)28(24(23)29)14-18-6-5-8-20(27-18)25(30)31/h3-13,15H,14,26H2,1-2H3,(H,30,31)
InChIKeyOWSYVVXQVNDYLU-UHFFFAOYSA-N
XLogP4.48
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-[1-(4-aminophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[3-[1-(4-aminophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]pyridine-2-carboxylic acid (CID 77488780) is 6-[[3-[1-(4-aminophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[3-[1-(4-aminophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[3-[1-(4-aminophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]pyridine-2-carboxylic acid is CC(C)C(=C1C(=O)N(Cc2cccc(C(=O)O)n2)c2ccccc21)c1ccc(N)cc1.
What is the InChIKey of 6-[[3-[1-(4-aminophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]pyridine-2-carboxylic acid?
The InChIKey is OWSYVVXQVNDYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-15(2)22(16-10-12-17(26)13-11-16)23-19-7-3-4-9-21(19)28(24(23)29)14-18-6-5-8-20(27-18)25(30)31/h3-13,15H,14,26H2,1-2H3,(H,30,31).
What are the key properties of 6-[[3-[1-(4-aminophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]pyridine-2-carboxylic acid?
6-[[3-[1-(4-aminophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]pyridine-2-carboxylic acid has a molecular weight of 413.48 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-[1-(4-aminophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 77488780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).