3-[[4-[5-[(2-oxo-1H-indol-3-ylidene)methyl]-1,3-benzoxazol-2-yl]phenyl]methylidene]-1H-indol-2-one

C31H19N3O3 — CID 76839926

IUPAC3-[[4-[5-[(2-oxo-1H-indol-3-ylidene)methyl]-1,3-benzoxazol-2-yl]phenyl]methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccccc2C1=Cc1ccc(-c2nc3cc(C=C4C(=O)Nc5ccccc54)ccc3o2)cc1
InChIInChI=1S/C31H19N3O3/c35-29-23(21-5-1-3-7-25(21)32-29)15-18-9-12-20(13-10-18)31-34-27-17-19(11-14-28(27)37-31)16-24-22-6-2-4-8-26(22)33-30(24)36/h1-17H,(H,32,35)(H,33,36)
InChIKeyTXMFUAVNCRXUKV-UHFFFAOYSA-N
MW481.51 g/mol
LogP6.48
Rot. Bonds3

About 3-[[4-[5-[(2-oxo-1H-indol-3-ylidene)methyl]-1,3-benzoxazol-2-yl]phenyl]methylidene]-1H-indol-2-one

3-[[4-[5-[(2-oxo-1H-indol-3-ylidene)methyl]-1,3-benzoxazol-2-yl]phenyl]methylidene]-1H-indol-2-one (PubChem CID 76839926) has the molecular formula C31H19N3O3 and a molecular weight of 481.51 g/mol. Its IUPAC name is 3-[[4-[5-[(2-oxo-1H-indol-3-ylidene)methyl]-1,3-benzoxazol-2-yl]phenyl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name3-[[4-[5-[(2-oxo-1H-indol-3-ylidene)methyl]-1,3-benzoxazol-2-yl]phenyl]methylidene]-1H-indol-2-one
PubChem CID76839926
Molecular FormulaC31H19N3O3
Molecular Weight481.51 g/mol
Exact Mass481.14
IUPAC Name3-[[4-[5-[(2-oxo-1H-indol-3-ylidene)methyl]-1,3-benzoxazol-2-yl]phenyl]methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccccc2C1=Cc1ccc(-c2nc3cc(C=C4C(=O)Nc5ccccc54)ccc3o2)cc1
InChIInChI=1S/C31H19N3O3/c35-29-23(21-5-1-3-7-25(21)32-29)15-18-9-12-20(13-10-18)31-34-27-17-19(11-14-28(27)37-31)16-24-22-6-2-4-8-26(22)33-30(24)36/h1-17H,(H,32,35)(H,33,36)
InChIKeyTXMFUAVNCRXUKV-UHFFFAOYSA-N
XLogP6.48
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.51
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-[(2-oxo-1H-indol-3-ylidene)methyl]-1,3-benzoxazol-2-yl]phenyl]methylidene]-1H-indol-2-one?
The IUPAC name of 3-[[4-[5-[(2-oxo-1H-indol-3-ylidene)methyl]-1,3-benzoxazol-2-yl]phenyl]methylidene]-1H-indol-2-one (CID 76839926) is 3-[[4-[5-[(2-oxo-1H-indol-3-ylidene)methyl]-1,3-benzoxazol-2-yl]phenyl]methylidene]-1H-indol-2-one.
What is the SMILES notation for 3-[[4-[5-[(2-oxo-1H-indol-3-ylidene)methyl]-1,3-benzoxazol-2-yl]phenyl]methylidene]-1H-indol-2-one?
The canonical SMILES for 3-[[4-[5-[(2-oxo-1H-indol-3-ylidene)methyl]-1,3-benzoxazol-2-yl]phenyl]methylidene]-1H-indol-2-one is O=C1Nc2ccccc2C1=Cc1ccc(-c2nc3cc(C=C4C(=O)Nc5ccccc54)ccc3o2)cc1.
What is the InChIKey of 3-[[4-[5-[(2-oxo-1H-indol-3-ylidene)methyl]-1,3-benzoxazol-2-yl]phenyl]methylidene]-1H-indol-2-one?
The InChIKey is TXMFUAVNCRXUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19N3O3/c35-29-23(21-5-1-3-7-25(21)32-29)15-18-9-12-20(13-10-18)31-34-27-17-19(11-14-28(27)37-31)16-24-22-6-2-4-8-26(22)33-30(24)36/h1-17H,(H,32,35)(H,33,36).
What are the key properties of 3-[[4-[5-[(2-oxo-1H-indol-3-ylidene)methyl]-1,3-benzoxazol-2-yl]phenyl]methylidene]-1H-indol-2-one?
3-[[4-[5-[(2-oxo-1H-indol-3-ylidene)methyl]-1,3-benzoxazol-2-yl]phenyl]methylidene]-1H-indol-2-one has a molecular weight of 481.51 g/mol, XLogP of 6.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-[(2-oxo-1H-indol-3-ylidene)methyl]-1,3-benzoxazol-2-yl]phenyl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 76839926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).