2-[(3E)-6-(dimethylamino)-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid

C22H23NO4S — CID 15231711

IUPAC2-[(3E)-6-(dimethylamino)-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid
SMILESCC1=C(CC(=O)O)c2cc(N(C)C)ccc2/C1=C/c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C22H23NO4S/c1-14-19(11-15-5-8-17(9-6-15)28(4,26)27)18-10-7-16(23(2)3)12-21(18)20(14)13-22(24)25/h5-12H,13H2,1-4H3,(H,24,25)/b19-11+
InChIKeyAFQOYUXPFRYVOB-YBFXNURJSA-N
MW397.50 g/mol
LogP3.96
Rot. Bonds5

About 2-[(3E)-6-(dimethylamino)-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid

2-[(3E)-6-(dimethylamino)-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid (PubChem CID 15231711) has the molecular formula C22H23NO4S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-[(3E)-6-(dimethylamino)-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3E)-6-(dimethylamino)-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid
PubChem CID15231711
Molecular FormulaC22H23NO4S
Molecular Weight397.50 g/mol
Exact Mass397.13
IUPAC Name2-[(3E)-6-(dimethylamino)-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid
SMILESCC1=C(CC(=O)O)c2cc(N(C)C)ccc2/C1=C/c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C22H23NO4S/c1-14-19(11-15-5-8-17(9-6-15)28(4,26)27)18-10-7-16(23(2)3)12-21(18)20(14)13-22(24)25/h5-12H,13H2,1-4H3,(H,24,25)/b19-11+
InChIKeyAFQOYUXPFRYVOB-YBFXNURJSA-N
XLogP3.96
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 2-[(3E)-6-(dimethylamino)-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic 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 2-[(3E)-6-(dimethylamino)-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid?
The IUPAC name of 2-[(3E)-6-(dimethylamino)-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid (CID 15231711) is 2-[(3E)-6-(dimethylamino)-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid.
What is the SMILES notation for 2-[(3E)-6-(dimethylamino)-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid?
The canonical SMILES for 2-[(3E)-6-(dimethylamino)-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid is CC1=C(CC(=O)O)c2cc(N(C)C)ccc2/C1=C/c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-[(3E)-6-(dimethylamino)-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid?
The InChIKey is AFQOYUXPFRYVOB-YBFXNURJSA-N. The full InChI is InChI=1S/C22H23NO4S/c1-14-19(11-15-5-8-17(9-6-15)28(4,26)27)18-10-7-16(23(2)3)12-21(18)20(14)13-22(24)25/h5-12H,13H2,1-4H3,(H,24,25)/b19-11+.
What are the key properties of 2-[(3E)-6-(dimethylamino)-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid?
2-[(3E)-6-(dimethylamino)-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid has a molecular weight of 397.50 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-6-(dimethylamino)-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid is sourced from PubChem (CID 15231711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).