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

C23H25NO4S — CID 15231712

IUPAC2-[(3E)-6-(dimethylamino)-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]propanoic acid
SMILESCC1=C(C(C)C(=O)O)c2cc(N(C)C)ccc2/C1=C/c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C23H25NO4S/c1-14-20(12-16-6-9-18(10-7-16)29(5,27)28)19-11-8-17(24(3)4)13-21(19)22(14)15(2)23(25)26/h6-13,15H,1-5H3,(H,25,26)/b20-12+
InChIKeyDISUUMLGRMQXBE-UDWIEESQSA-N
MW411.52 g/mol
LogP4.20
Rot. Bonds5

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

2-[(3E)-6-(dimethylamino)-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]propanoic acid (PubChem CID 15231712) has the molecular formula C23H25NO4S and a molecular weight of 411.52 g/mol. Its IUPAC name is 2-[(3E)-6-(dimethylamino)-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[(3E)-6-(dimethylamino)-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]propanoic acid
PubChem CID15231712
Molecular FormulaC23H25NO4S
Molecular Weight411.52 g/mol
Exact Mass411.15
IUPAC Name2-[(3E)-6-(dimethylamino)-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]propanoic acid
SMILESCC1=C(C(C)C(=O)O)c2cc(N(C)C)ccc2/C1=C/c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C23H25NO4S/c1-14-20(12-16-6-9-18(10-7-16)29(5,27)28)19-11-8-17(24(3)4)13-21(19)22(14)15(2)23(25)26/h6-13,15H,1-5H3,(H,25,26)/b20-12+
InChIKeyDISUUMLGRMQXBE-UDWIEESQSA-N
XLogP4.20
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 54.20
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-6-(dimethylamino)-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]propanoic acid?
The IUPAC name of 2-[(3E)-6-(dimethylamino)-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]propanoic acid (CID 15231712) is 2-[(3E)-6-(dimethylamino)-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]propanoic acid.
What is the SMILES notation for 2-[(3E)-6-(dimethylamino)-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]propanoic acid?
The canonical SMILES for 2-[(3E)-6-(dimethylamino)-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]propanoic acid is CC1=C(C(C)C(=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]propanoic acid?
The InChIKey is DISUUMLGRMQXBE-UDWIEESQSA-N. The full InChI is InChI=1S/C23H25NO4S/c1-14-20(12-16-6-9-18(10-7-16)29(5,27)28)19-11-8-17(24(3)4)13-21(19)22(14)15(2)23(25)26/h6-13,15H,1-5H3,(H,25,26)/b20-12+.
What are the key properties of 2-[(3E)-6-(dimethylamino)-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]propanoic acid?
2-[(3E)-6-(dimethylamino)-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]propanoic acid has a molecular weight of 411.52 g/mol, XLogP of 4.20, 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]propanoic acid is sourced from PubChem (CID 15231712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).