(2E)-2-[(5-chloro-2-methyl-1H-indol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one

C18H12ClNO4 — CID 69001293

IUPAC(2E)-2-[(5-chloro-2-methyl-1H-indol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
SMILESCc1[nH]c2ccc(Cl)cc2c1/C=C1/Oc2cc(O)cc(O)c2C1=O
InChIInChI=1S/C18H12ClNO4/c1-8-11(12-4-9(19)2-3-13(12)20-8)7-16-18(23)17-14(22)5-10(21)6-15(17)24-16/h2-7,20-22H,1H3/b16-7+
InChIKeyJFRCWTCNVJQOOV-FRKPEAEDSA-N
MW341.75 g/mol
LogP4.16
Rot. Bonds1

About (2E)-2-[(5-chloro-2-methyl-1H-indol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one

(2E)-2-[(5-chloro-2-methyl-1H-indol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one (PubChem CID 69001293) has the molecular formula C18H12ClNO4 and a molecular weight of 341.75 g/mol. Its IUPAC name is (2E)-2-[(5-chloro-2-methyl-1H-indol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one.

Molecular Properties

Compound Name(2E)-2-[(5-chloro-2-methyl-1H-indol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
PubChem CID69001293
Molecular FormulaC18H12ClNO4
Molecular Weight341.75 g/mol
Exact Mass341.05
IUPAC Name(2E)-2-[(5-chloro-2-methyl-1H-indol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
SMILESCc1[nH]c2ccc(Cl)cc2c1/C=C1/Oc2cc(O)cc(O)c2C1=O
InChIInChI=1S/C18H12ClNO4/c1-8-11(12-4-9(19)2-3-13(12)20-8)7-16-18(23)17-14(22)5-10(21)6-15(17)24-16/h2-7,20-22H,1H3/b16-7+
InChIKeyJFRCWTCNVJQOOV-FRKPEAEDSA-N
XLogP4.16
TPSA82.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.75
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-fluoro-2-methyl-1H-indol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
CID 67027755
(2E)-2-[(5-chloro-1,2-dimethylindol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
CID 68999723
2-[(7-bromo-2-methyl-1H-indol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
CID 67028077
(2Z)-2-[[2-(4-fluorophenyl)-1H-indol-3-yl]methylidene]-4,6-dihydroxy-1-benzofuran-3-one
CID 44554910
2-[(4-fluorophenyl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
CID 71395967
(2Z)-4,6-dihydroxy-2-[[5-methoxy-2-(1-methylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-1-benzofuran-3-one
CID 69002985
(2Z)-4,6-dihydroxy-2-[[5-methoxy-2-(4-methylpiperazine-1-carbonyl)-1H-indol-3-yl]methylidene]-1-benzofuran-3-one
CID 69002656
(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
CID 6123196
(2Z)-2-[(3,5-dichlorophenyl)methylidene]-6-hydroxy-4-methyl-1-benzofuran-3-one
CID 71687808
3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1H-indole-5-carboxylic acid
CID 67027938
(2Z)-4,6-dihydroxy-2-[(1-methyl-2-phenylindol-3-yl)methylidene]-1-benzofuran-3-one
CID 46885600
(2Z)-4,6-dihydroxy-2-[(4-phenylphenyl)methylidene]-1-benzofuran-3-one
CID 90676895

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(5-chloro-2-methyl-1H-indol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one?
The IUPAC name of (2E)-2-[(5-chloro-2-methyl-1H-indol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one (CID 69001293) is (2E)-2-[(5-chloro-2-methyl-1H-indol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one.
What is the SMILES notation for (2E)-2-[(5-chloro-2-methyl-1H-indol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one?
The canonical SMILES for (2E)-2-[(5-chloro-2-methyl-1H-indol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one is Cc1[nH]c2ccc(Cl)cc2c1/C=C1/Oc2cc(O)cc(O)c2C1=O.
What is the InChIKey of (2E)-2-[(5-chloro-2-methyl-1H-indol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one?
The InChIKey is JFRCWTCNVJQOOV-FRKPEAEDSA-N. The full InChI is InChI=1S/C18H12ClNO4/c1-8-11(12-4-9(19)2-3-13(12)20-8)7-16-18(23)17-14(22)5-10(21)6-15(17)24-16/h2-7,20-22H,1H3/b16-7+.
What are the key properties of (2E)-2-[(5-chloro-2-methyl-1H-indol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one?
(2E)-2-[(5-chloro-2-methyl-1H-indol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one has a molecular weight of 341.75 g/mol, XLogP of 4.16, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(5-chloro-2-methyl-1H-indol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one is sourced from PubChem (CID 69001293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).