(2E)-2-[(7-chloro-1H-indol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one

C17H10ClNO4 — CID 69003359

IUPAC(2E)-2-[(7-chloro-1H-indol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
SMILESO=C1/C(=C\c2c[nH]c3c(Cl)cccc23)Oc2cc(O)cc(O)c21
InChIInChI=1S/C17H10ClNO4/c18-11-3-1-2-10-8(7-19-16(10)11)4-14-17(22)15-12(21)5-9(20)6-13(15)23-14/h1-7,19-21H/b14-4+
InChIKeyKCCPVIGWGCOXKZ-LNKIKWGQSA-N
MW327.72 g/mol
LogP3.85
Rot. Bonds1

About (2E)-2-[(7-chloro-1H-indol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one

(2E)-2-[(7-chloro-1H-indol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one (PubChem CID 69003359) has the molecular formula C17H10ClNO4 and a molecular weight of 327.72 g/mol. Its IUPAC name is (2E)-2-[(7-chloro-1H-indol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one.

Molecular Properties

Compound Name(2E)-2-[(7-chloro-1H-indol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
PubChem CID69003359
Molecular FormulaC17H10ClNO4
Molecular Weight327.72 g/mol
Exact Mass327.03
IUPAC Name(2E)-2-[(7-chloro-1H-indol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
SMILESO=C1/C(=C\c2c[nH]c3c(Cl)cccc23)Oc2cc(O)cc(O)c21
InChIInChI=1S/C17H10ClNO4/c18-11-3-1-2-10-8(7-19-16(10)11)4-14-17(22)15-12(21)5-9(20)6-13(15)23-14/h1-7,19-21H/b14-4+
InChIKeyKCCPVIGWGCOXKZ-LNKIKWGQSA-N
XLogP3.85
TPSA82.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.72
LogP ≤ 53.85
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

3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1H-indole-5-carboxylic acid
CID 67027938
(2E)-4,6-dihydroxy-2-[(6-nitro-1H-indol-3-yl)methylidene]-1-benzofuran-3-one
CID 69004702
2-[(7-bromo-2-methyl-1H-indol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
CID 67028077
2-[(4-fluorophenyl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
CID 71395967
(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
CID 6123196
(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
4,6-dihydroxy-2-[[1-(pyridin-4-ylmethyl)indol-3-yl]methylidene]-1-benzofuran-3-one
CID 69003046
(2Z)-4,6-dihydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 46838130
(2Z)-2-[[2-(4-fluorophenyl)-1H-indol-3-yl]methylidene]-4,6-dihydroxy-1-benzofuran-3-one
CID 44554910
4,6-dihydroxy-2-[(1-methyl-4-phenylindol-3-yl)methylidene]-1-benzofuran-3-one
CID 67028526
(2Z)-4,6-dihydroxy-2-[(1-methyl-2-phenylindol-3-yl)methylidene]-1-benzofuran-3-one
CID 46885600

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(7-chloro-1H-indol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one?
The IUPAC name of (2E)-2-[(7-chloro-1H-indol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one (CID 69003359) is (2E)-2-[(7-chloro-1H-indol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one.
What is the SMILES notation for (2E)-2-[(7-chloro-1H-indol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one?
The canonical SMILES for (2E)-2-[(7-chloro-1H-indol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one is O=C1/C(=C\c2c[nH]c3c(Cl)cccc23)Oc2cc(O)cc(O)c21.
What is the InChIKey of (2E)-2-[(7-chloro-1H-indol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one?
The InChIKey is KCCPVIGWGCOXKZ-LNKIKWGQSA-N. The full InChI is InChI=1S/C17H10ClNO4/c18-11-3-1-2-10-8(7-19-16(10)11)4-14-17(22)15-12(21)5-9(20)6-13(15)23-14/h1-7,19-21H/b14-4+.
What are the key properties of (2E)-2-[(7-chloro-1H-indol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one?
(2E)-2-[(7-chloro-1H-indol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one has a molecular weight of 327.72 g/mol, XLogP of 3.85, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(7-chloro-1H-indol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one is sourced from PubChem (CID 69003359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).