3-[[6-hydroxy-3-oxo-7-(piperazin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]-1-methylindole-6-carboxylic acid

C24H23N3O5 — CID 71278518

IUPAC3-[[6-hydroxy-3-oxo-7-(piperazin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]-1-methylindole-6-carboxylic acid
SMILESCn1cc(C=C2Oc3c(ccc(O)c3CN3CCNCC3)C2=O)c2ccc(C(=O)O)cc21
InChIInChI=1S/C24H23N3O5/c1-26-12-15(16-3-2-14(24(30)31)10-19(16)26)11-21-22(29)17-4-5-20(28)18(23(17)32-21)13-27-8-6-25-7-9-27/h2-5,10-12,25,28H,6-9,13H2,1H3,(H,30,31)
InChIKeyXCKCZNHXEKCCHQ-UHFFFAOYSA-N
MW433.46 g/mol
LogP2.60
Rot. Bonds4

About 3-[[6-hydroxy-3-oxo-7-(piperazin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]-1-methylindole-6-carboxylic acid

3-[[6-hydroxy-3-oxo-7-(piperazin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]-1-methylindole-6-carboxylic acid (PubChem CID 71278518) has the molecular formula C24H23N3O5 and a molecular weight of 433.46 g/mol. Its IUPAC name is 3-[[6-hydroxy-3-oxo-7-(piperazin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]-1-methylindole-6-carboxylic acid.

Molecular Properties

Compound Name3-[[6-hydroxy-3-oxo-7-(piperazin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]-1-methylindole-6-carboxylic acid
PubChem CID71278518
Molecular FormulaC24H23N3O5
Molecular Weight433.46 g/mol
Exact Mass433.16
IUPAC Name3-[[6-hydroxy-3-oxo-7-(piperazin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]-1-methylindole-6-carboxylic acid
SMILESCn1cc(C=C2Oc3c(ccc(O)c3CN3CCNCC3)C2=O)c2ccc(C(=O)O)cc21
InChIInChI=1S/C24H23N3O5/c1-26-12-15(16-3-2-14(24(30)31)10-19(16)26)11-21-22(29)17-4-5-20(28)18(23(17)32-21)13-27-8-6-25-7-9-27/h2-5,10-12,25,28H,6-9,13H2,1H3,(H,30,31)
InChIKeyXCKCZNHXEKCCHQ-UHFFFAOYSA-N
XLogP2.60
TPSA104.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-hydroxy-3-oxo-7-(piperazin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]-1-methylindole-6-carboxylic acid?
The IUPAC name of 3-[[6-hydroxy-3-oxo-7-(piperazin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]-1-methylindole-6-carboxylic acid (CID 71278518) is 3-[[6-hydroxy-3-oxo-7-(piperazin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]-1-methylindole-6-carboxylic acid.
What is the SMILES notation for 3-[[6-hydroxy-3-oxo-7-(piperazin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]-1-methylindole-6-carboxylic acid?
The canonical SMILES for 3-[[6-hydroxy-3-oxo-7-(piperazin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]-1-methylindole-6-carboxylic acid is Cn1cc(C=C2Oc3c(ccc(O)c3CN3CCNCC3)C2=O)c2ccc(C(=O)O)cc21.
What is the InChIKey of 3-[[6-hydroxy-3-oxo-7-(piperazin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]-1-methylindole-6-carboxylic acid?
The InChIKey is XCKCZNHXEKCCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5/c1-26-12-15(16-3-2-14(24(30)31)10-19(16)26)11-21-22(29)17-4-5-20(28)18(23(17)32-21)13-27-8-6-25-7-9-27/h2-5,10-12,25,28H,6-9,13H2,1H3,(H,30,31).
What are the key properties of 3-[[6-hydroxy-3-oxo-7-(piperazin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]-1-methylindole-6-carboxylic acid?
3-[[6-hydroxy-3-oxo-7-(piperazin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]-1-methylindole-6-carboxylic acid has a molecular weight of 433.46 g/mol, XLogP of 2.60, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-hydroxy-3-oxo-7-(piperazin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]-1-methylindole-6-carboxylic acid is sourced from PubChem (CID 71278518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).