2-[(1-benzyl-2-phenylindol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one

C30H21NO4 — CID 67028348

IUPAC2-[(1-benzyl-2-phenylindol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
SMILESO=C1C(=Cc2c(-c3ccccc3)n(Cc3ccccc3)c3ccccc23)Oc2cc(O)cc(O)c21
InChIInChI=1S/C30H21NO4/c32-21-15-25(33)28-26(16-21)35-27(30(28)34)17-23-22-13-7-8-14-24(22)31(18-19-9-3-1-4-10-19)29(23)20-11-5-2-6-12-20/h1-17,32-33H,18H2
InChIKeyRVEXWSJPHNSSGZ-UHFFFAOYSA-N
MW459.50 g/mol
LogP6.38
Rot. Bonds4

About 2-[(1-benzyl-2-phenylindol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one

2-[(1-benzyl-2-phenylindol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one (PubChem CID 67028348) has the molecular formula C30H21NO4 and a molecular weight of 459.50 g/mol. Its IUPAC name is 2-[(1-benzyl-2-phenylindol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one.

Molecular Properties

Compound Name2-[(1-benzyl-2-phenylindol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
PubChem CID67028348
Molecular FormulaC30H21NO4
Molecular Weight459.50 g/mol
Exact Mass459.15
IUPAC Name2-[(1-benzyl-2-phenylindol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
SMILESO=C1C(=Cc2c(-c3ccccc3)n(Cc3ccccc3)c3ccccc23)Oc2cc(O)cc(O)c21
InChIInChI=1S/C30H21NO4/c32-21-15-25(33)28-26(16-21)35-27(30(28)34)17-23-22-13-7-8-14-24(22)31(18-19-9-3-1-4-10-19)29(23)20-11-5-2-6-12-20/h1-17,32-33H,18H2
InChIKeyRVEXWSJPHNSSGZ-UHFFFAOYSA-N
XLogP6.38
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.50
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-4,6-dihydroxy-2-[[2-phenyl-1-(pyridin-4-ylmethyl)indol-3-yl]methylidene]-1-benzofuran-3-one
CID 69006599
(2Z)-4,6-dihydroxy-2-[(1-methyl-2-phenylindol-3-yl)methylidene]-1-benzofuran-3-one
CID 46885600
(2Z)-4,6-dihydroxy-2-[(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-3-one
CID 59228815
(2Z)-4,6-dihydroxy-2-[[1-methyl-2-(4-propan-2-yloxyphenyl)indol-3-yl]methylidene]-1-benzofuran-3-one
CID 69003007
4,6-dihydroxy-2-[[1-(pyridin-4-ylmethyl)indol-3-yl]methylidene]-1-benzofuran-3-one
CID 69003046
5,7-dibenzylindolo[2,3-b]carbazole-6,12-dione
CID 101168915
(2E)-2-[(5-chloro-1,2-dimethylindol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
CID 68999723
(2Z)-4,6-dihydroxy-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-2-pyrimidin-5-ylindol-3-yl]methylidene]-1-benzofuran-3-one
CID 69002913
1-benzyl-3-[4-(1-benzyl-2-phenylindol-3-yl)phenyl]-2-phenylindole
CID 86235085
(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
CID 6123196
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

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzyl-2-phenylindol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one?
The IUPAC name of 2-[(1-benzyl-2-phenylindol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one (CID 67028348) is 2-[(1-benzyl-2-phenylindol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one.
What is the SMILES notation for 2-[(1-benzyl-2-phenylindol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one?
The canonical SMILES for 2-[(1-benzyl-2-phenylindol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one is O=C1C(=Cc2c(-c3ccccc3)n(Cc3ccccc3)c3ccccc23)Oc2cc(O)cc(O)c21.
What is the InChIKey of 2-[(1-benzyl-2-phenylindol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one?
The InChIKey is RVEXWSJPHNSSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21NO4/c32-21-15-25(33)28-26(16-21)35-27(30(28)34)17-23-22-13-7-8-14-24(22)31(18-19-9-3-1-4-10-19)29(23)20-11-5-2-6-12-20/h1-17,32-33H,18H2.
What are the key properties of 2-[(1-benzyl-2-phenylindol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one?
2-[(1-benzyl-2-phenylindol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one has a molecular weight of 459.50 g/mol, XLogP of 6.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzyl-2-phenylindol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one is sourced from PubChem (CID 67028348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).