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

C18H12BrNO4 — CID 67028077

IUPAC2-[(7-bromo-2-methyl-1H-indol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
SMILESCc1[nH]c2c(Br)cccc2c1C=C1Oc2cc(O)cc(O)c2C1=O
InChIInChI=1S/C18H12BrNO4/c1-8-11(10-3-2-4-12(19)17(10)20-8)7-15-18(23)16-13(22)5-9(21)6-14(16)24-15/h2-7,20-22H,1H3
InChIKeyZPEZSFWKQHEWEL-UHFFFAOYSA-N
MW386.20 g/mol
LogP4.27
Rot. Bonds1

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

2-[(7-bromo-2-methyl-1H-indol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one (PubChem CID 67028077) has the molecular formula C18H12BrNO4 and a molecular weight of 386.20 g/mol. Its IUPAC name is 2-[(7-bromo-2-methyl-1H-indol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one.

Molecular Properties

Compound Name2-[(7-bromo-2-methyl-1H-indol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
PubChem CID67028077
Molecular FormulaC18H12BrNO4
Molecular Weight386.20 g/mol
Exact Mass384.99
IUPAC Name2-[(7-bromo-2-methyl-1H-indol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
SMILESCc1[nH]c2c(Br)cccc2c1C=C1Oc2cc(O)cc(O)c2C1=O
InChIInChI=1S/C18H12BrNO4/c1-8-11(10-3-2-4-12(19)17(10)20-8)7-15-18(23)16-13(22)5-9(21)6-14(16)24-15/h2-7,20-22H,1H3
InChIKeyZPEZSFWKQHEWEL-UHFFFAOYSA-N
XLogP4.27
TPSA82.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.20
LogP ≤ 54.27
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

(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
(2Z)-4,6-dihydroxy-2-[(1-methyl-2-phenylindol-3-yl)methylidene]-1-benzofuran-3-one
CID 46885600
(2Z)-2-[[2-(4-fluorophenyl)-1H-indol-3-yl]methylidene]-4,6-dihydroxy-1-benzofuran-3-one
CID 44554910
(2Z)-4,6-dihydroxy-2-[(4-phenylphenyl)methylidene]-1-benzofuran-3-one
CID 90676895
(2Z)-4,6-dihydroxy-2-[(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-3-one
CID 59228815
2-[(4-fluorophenyl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
CID 71395967
(2Z)-4,6-dihydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 46838130
(2E)-2-[(5-chloro-1,2-dimethylindol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
CID 68999723
(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
CID 6123196
2-[(1-benzyl-2-phenylindol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
CID 67028348
(2Z)-4,6-dihydroxy-2-[[5-methoxy-2-(1-methylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-1-benzofuran-3-one
CID 69002985

Frequently Asked Questions

What is the IUPAC name of 2-[(7-bromo-2-methyl-1H-indol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one?
The IUPAC name of 2-[(7-bromo-2-methyl-1H-indol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one (CID 67028077) is 2-[(7-bromo-2-methyl-1H-indol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one.
What is the SMILES notation for 2-[(7-bromo-2-methyl-1H-indol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one?
The canonical SMILES for 2-[(7-bromo-2-methyl-1H-indol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one is Cc1[nH]c2c(Br)cccc2c1C=C1Oc2cc(O)cc(O)c2C1=O.
What is the InChIKey of 2-[(7-bromo-2-methyl-1H-indol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one?
The InChIKey is ZPEZSFWKQHEWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrNO4/c1-8-11(10-3-2-4-12(19)17(10)20-8)7-15-18(23)16-13(22)5-9(21)6-14(16)24-15/h2-7,20-22H,1H3.
What are the key properties of 2-[(7-bromo-2-methyl-1H-indol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one?
2-[(7-bromo-2-methyl-1H-indol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one has a molecular weight of 386.20 g/mol, XLogP of 4.27, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-bromo-2-methyl-1H-indol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one is sourced from PubChem (CID 67028077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).