3-[(2-carboxy-1H-indol-3-yl)-(4-methylsulfanylphenyl)methyl]-1H-indole-2-carboxylic acid

C26H20N2O4S — CID 2965964

IUPAC3-[(2-carboxy-1H-indol-3-yl)-(4-methylsulfanylphenyl)methyl]-1H-indole-2-carboxylic acid
SMILESCSc1ccc(C(c2c(C(=O)O)[nH]c3ccccc23)c2c(C(=O)O)[nH]c3ccccc23)cc1
InChIInChI=1S/C26H20N2O4S/c1-33-15-12-10-14(11-13-15)20(21-16-6-2-4-8-18(16)27-23(21)25(29)30)22-17-7-3-5-9-19(17)28-24(22)26(31)32/h2-13,20,27-28H,1H3,(H,29,30)(H,31,32)
InChIKeyVSYGRLIDOWVEGS-UHFFFAOYSA-N
MW456.52 g/mol
LogP5.95
Rot. Bonds6

About 3-[(2-carboxy-1H-indol-3-yl)-(4-methylsulfanylphenyl)methyl]-1H-indole-2-carboxylic acid

3-[(2-carboxy-1H-indol-3-yl)-(4-methylsulfanylphenyl)methyl]-1H-indole-2-carboxylic acid (PubChem CID 2965964) has the molecular formula C26H20N2O4S and a molecular weight of 456.52 g/mol. Its IUPAC name is 3-[(2-carboxy-1H-indol-3-yl)-(4-methylsulfanylphenyl)methyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-carboxy-1H-indol-3-yl)-(4-methylsulfanylphenyl)methyl]-1H-indole-2-carboxylic acid
PubChem CID2965964
Molecular FormulaC26H20N2O4S
Molecular Weight456.52 g/mol
Exact Mass456.11
IUPAC Name3-[(2-carboxy-1H-indol-3-yl)-(4-methylsulfanylphenyl)methyl]-1H-indole-2-carboxylic acid
SMILESCSc1ccc(C(c2c(C(=O)O)[nH]c3ccccc23)c2c(C(=O)O)[nH]c3ccccc23)cc1
InChIInChI=1S/C26H20N2O4S/c1-33-15-12-10-14(11-13-15)20(21-16-6-2-4-8-18(16)27-23(21)25(29)30)22-17-7-3-5-9-19(17)28-24(22)26(31)32/h2-13,20,27-28H,1H3,(H,29,30)(H,31,32)
InChIKeyVSYGRLIDOWVEGS-UHFFFAOYSA-N
XLogP5.95
TPSA106.18 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.52
LogP ≤ 55.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 3-[(2-carboxy-1H-indol-3-yl)-(4-methylsulfanylphenyl)methyl]-1H-indole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2-carboxy-1H-indol-3-yl)-(4-methylsulfanylphenyl)methyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[(2-carboxy-1H-indol-3-yl)-(4-methylsulfanylphenyl)methyl]-1H-indole-2-carboxylic acid (CID 2965964) is 3-[(2-carboxy-1H-indol-3-yl)-(4-methylsulfanylphenyl)methyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[(2-carboxy-1H-indol-3-yl)-(4-methylsulfanylphenyl)methyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[(2-carboxy-1H-indol-3-yl)-(4-methylsulfanylphenyl)methyl]-1H-indole-2-carboxylic acid is CSc1ccc(C(c2c(C(=O)O)[nH]c3ccccc23)c2c(C(=O)O)[nH]c3ccccc23)cc1.
What is the InChIKey of 3-[(2-carboxy-1H-indol-3-yl)-(4-methylsulfanylphenyl)methyl]-1H-indole-2-carboxylic acid?
The InChIKey is VSYGRLIDOWVEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O4S/c1-33-15-12-10-14(11-13-15)20(21-16-6-2-4-8-18(16)27-23(21)25(29)30)22-17-7-3-5-9-19(17)28-24(22)26(31)32/h2-13,20,27-28H,1H3,(H,29,30)(H,31,32).
What are the key properties of 3-[(2-carboxy-1H-indol-3-yl)-(4-methylsulfanylphenyl)methyl]-1H-indole-2-carboxylic acid?
3-[(2-carboxy-1H-indol-3-yl)-(4-methylsulfanylphenyl)methyl]-1H-indole-2-carboxylic acid has a molecular weight of 456.52 g/mol, XLogP of 5.95, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-carboxy-1H-indol-3-yl)-(4-methylsulfanylphenyl)methyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 2965964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).