3-[[(3E)-3-(2-methyl-1-phenylpropylidene)-2-oxoindol-1-yl]methyl]benzoic acid

C26H23NO3 — CID 73353437

IUPAC3-[[(3E)-3-(2-methyl-1-phenylpropylidene)-2-oxoindol-1-yl]methyl]benzoic acid
SMILESCC(C)/C(=C1\C(=O)N(Cc2cccc(C(=O)O)c2)c2ccccc21)c1ccccc1
InChIInChI=1S/C26H23NO3/c1-17(2)23(19-10-4-3-5-11-19)24-21-13-6-7-14-22(21)27(25(24)28)16-18-9-8-12-20(15-18)26(29)30/h3-15,17H,16H2,1-2H3,(H,29,30)/b24-23+
InChIKeyOXQOQYXJZXMGOQ-WCWDXBQESA-N
MW397.47 g/mol
LogP5.50
Rot. Bonds5

About 3-[[(3E)-3-(2-methyl-1-phenylpropylidene)-2-oxoindol-1-yl]methyl]benzoic acid

3-[[(3E)-3-(2-methyl-1-phenylpropylidene)-2-oxoindol-1-yl]methyl]benzoic acid (PubChem CID 73353437) has the molecular formula C26H23NO3 and a molecular weight of 397.47 g/mol. Its IUPAC name is 3-[[(3E)-3-(2-methyl-1-phenylpropylidene)-2-oxoindol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(3E)-3-(2-methyl-1-phenylpropylidene)-2-oxoindol-1-yl]methyl]benzoic acid
PubChem CID73353437
Molecular FormulaC26H23NO3
Molecular Weight397.47 g/mol
Exact Mass397.17
IUPAC Name3-[[(3E)-3-(2-methyl-1-phenylpropylidene)-2-oxoindol-1-yl]methyl]benzoic acid
SMILESCC(C)/C(=C1\C(=O)N(Cc2cccc(C(=O)O)c2)c2ccccc21)c1ccccc1
InChIInChI=1S/C26H23NO3/c1-17(2)23(19-10-4-3-5-11-19)24-21-13-6-7-14-22(21)27(25(24)28)16-18-9-8-12-20(15-18)26(29)30/h3-15,17H,16H2,1-2H3,(H,29,30)/b24-23+
InChIKeyOXQOQYXJZXMGOQ-WCWDXBQESA-N
XLogP5.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.47
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 3-[[(3E)-3-(2-methyl-1-phenylpropylidene)-2-oxoindol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[(3E)-3-(2-methyl-1-phenylpropylidene)-2-oxoindol-1-yl]methyl]benzoic acid (CID 73353437) is 3-[[(3E)-3-(2-methyl-1-phenylpropylidene)-2-oxoindol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[(3E)-3-(2-methyl-1-phenylpropylidene)-2-oxoindol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[(3E)-3-(2-methyl-1-phenylpropylidene)-2-oxoindol-1-yl]methyl]benzoic acid is CC(C)/C(=C1\C(=O)N(Cc2cccc(C(=O)O)c2)c2ccccc21)c1ccccc1.
What is the InChIKey of 3-[[(3E)-3-(2-methyl-1-phenylpropylidene)-2-oxoindol-1-yl]methyl]benzoic acid?
The InChIKey is OXQOQYXJZXMGOQ-WCWDXBQESA-N. The full InChI is InChI=1S/C26H23NO3/c1-17(2)23(19-10-4-3-5-11-19)24-21-13-6-7-14-22(21)27(25(24)28)16-18-9-8-12-20(15-18)26(29)30/h3-15,17H,16H2,1-2H3,(H,29,30)/b24-23+.
What are the key properties of 3-[[(3E)-3-(2-methyl-1-phenylpropylidene)-2-oxoindol-1-yl]methyl]benzoic acid?
3-[[(3E)-3-(2-methyl-1-phenylpropylidene)-2-oxoindol-1-yl]methyl]benzoic acid has a molecular weight of 397.47 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3E)-3-(2-methyl-1-phenylpropylidene)-2-oxoindol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 73353437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).