3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1H-indole-5-carboxylic acid

C18H11NO6 — CID 67027938

IUPAC3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1H-indole-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH]cc(C=C3Oc4cc(O)cc(O)c4C3=O)c2c1
InChIInChI=1S/C18H11NO6/c20-10-5-13(21)16-14(6-10)25-15(17(16)22)4-9-7-19-12-2-1-8(18(23)24)3-11(9)12/h1-7,19-21H,(H,23,24)
InChIKeyOFFKKCZIIGHRIV-UHFFFAOYSA-N
MW337.29 g/mol
LogP2.89
Rot. Bonds2

About 3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1H-indole-5-carboxylic acid

3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1H-indole-5-carboxylic acid (PubChem CID 67027938) has the molecular formula C18H11NO6 and a molecular weight of 337.29 g/mol. Its IUPAC name is 3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1H-indole-5-carboxylic acid
PubChem CID67027938
Molecular FormulaC18H11NO6
Molecular Weight337.29 g/mol
Exact Mass337.06
IUPAC Name3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1H-indole-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH]cc(C=C3Oc4cc(O)cc(O)c4C3=O)c2c1
InChIInChI=1S/C18H11NO6/c20-10-5-13(21)16-14(6-10)25-15(17(16)22)4-9-7-19-12-2-1-8(18(23)24)3-11(9)12/h1-7,19-21H,(H,23,24)
InChIKeyOFFKKCZIIGHRIV-UHFFFAOYSA-N
XLogP2.89
TPSA119.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.29
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-4,6-dihydroxy-2-[(6-nitro-1H-indol-3-yl)methylidene]-1-benzofuran-3-one
CID 69004702
(2E)-2-[(7-chloro-1H-indol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
CID 69003359
2-[(4-fluorophenyl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
CID 71395967
6-hydroxy-2-[(5-nitro-1H-indol-3-yl)methylidene]-1-benzofuran-3-one
CID 71278728
(2Z)-4,6-dihydroxy-2-[(4-phenylphenyl)methylidene]-1-benzofuran-3-one
CID 90676895
(2E)-2-[(5-chloro-2-methyl-1H-indol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
CID 69001293
2-[(5-fluoro-2-methyl-1H-indol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
CID 67027755
2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-6-carboxamide
CID 67028477
(2Z)-2-[[2-(4-fluorophenyl)-1H-indol-3-yl]methylidene]-4,6-dihydroxy-1-benzofuran-3-one
CID 44554910
(2Z)-2-[(3,5-dimethoxyphenyl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
CID 139359988
4,6-dihydroxy-2-[(1-methyl-4-phenylindol-3-yl)methylidene]-1-benzofuran-3-one
CID 67028526
2-[(5-fluoro-1H-indol-3-yl)methylidene]-6,7-dihydroxy-1-benzofuran-3-one
CID 67027890

Frequently Asked Questions

What is the IUPAC name of 3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1H-indole-5-carboxylic acid?
The IUPAC name of 3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1H-indole-5-carboxylic acid (CID 67027938) is 3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1H-indole-5-carboxylic acid.
What is the SMILES notation for 3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1H-indole-5-carboxylic acid?
The canonical SMILES for 3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1H-indole-5-carboxylic acid is O=C(O)c1ccc2[nH]cc(C=C3Oc4cc(O)cc(O)c4C3=O)c2c1.
What is the InChIKey of 3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1H-indole-5-carboxylic acid?
The InChIKey is OFFKKCZIIGHRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11NO6/c20-10-5-13(21)16-14(6-10)25-15(17(16)22)4-9-7-19-12-2-1-8(18(23)24)3-11(9)12/h1-7,19-21H,(H,23,24).
What are the key properties of 3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1H-indole-5-carboxylic acid?
3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1H-indole-5-carboxylic acid has a molecular weight of 337.29 g/mol, XLogP of 2.89, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1H-indole-5-carboxylic acid is sourced from PubChem (CID 67027938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).