3-[(5-amino-1H-indol-3-yl)methylidene]-1-benzofuran-2-one

C17H12N2O2 — CID 54568576

IUPAC3-[(5-amino-1H-indol-3-yl)methylidene]-1-benzofuran-2-one
SMILESNc1ccc2[nH]cc(C=C3C(=O)Oc4ccccc43)c2c1
InChIInChI=1S/C17H12N2O2/c18-11-5-6-15-13(8-11)10(9-19-15)7-14-12-3-1-2-4-16(12)21-17(14)20/h1-9,19H,18H2
InChIKeyZVOYXZMXPDNIJZ-UHFFFAOYSA-N
MW276.30 g/mol
LogP3.21
Rot. Bonds1

About 3-[(5-amino-1H-indol-3-yl)methylidene]-1-benzofuran-2-one

3-[(5-amino-1H-indol-3-yl)methylidene]-1-benzofuran-2-one (PubChem CID 54568576) has the molecular formula C17H12N2O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is 3-[(5-amino-1H-indol-3-yl)methylidene]-1-benzofuran-2-one.

Molecular Properties

Compound Name3-[(5-amino-1H-indol-3-yl)methylidene]-1-benzofuran-2-one
PubChem CID54568576
Molecular FormulaC17H12N2O2
Molecular Weight276.30 g/mol
Exact Mass276.09
IUPAC Name3-[(5-amino-1H-indol-3-yl)methylidene]-1-benzofuran-2-one
SMILESNc1ccc2[nH]cc(C=C3C(=O)Oc4ccccc43)c2c1
InChIInChI=1S/C17H12N2O2/c18-11-5-6-15-13(8-11)10(9-19-15)7-14-12-3-1-2-4-16(12)21-17(14)20/h1-9,19H,18H2
InChIKeyZVOYXZMXPDNIJZ-UHFFFAOYSA-N
XLogP3.21
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(6-amino-1H-indol-3-yl)methylidene]-1-benzofuran-2-one
CID 54030799
5-amino-3-[(5-methoxy-1H-indol-3-yl)methylidene]-1H-indol-2-one
CID 54071519
(3Z)-3-[(5-bromo-1H-indol-3-yl)methylidene]-1H-indol-2-one
CID 2356796
(E)-3-(5-amino-1H-indol-3-yl)prop-2-enoic acid;hydrochloride
CID 170872349
ethane;(3E)-3-ethylidene-1-benzofuran-2-one
CID 143284519
3-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-indole-5-carbonitrile
CID 69351268
6-methoxy-2-[(5-methoxy-1H-indol-3-yl)methylidene]-1-benzofuran-3-one
CID 69003793
(3E)-3-[(5-bromo-1H-indol-3-yl)methylidene]-1-ethylindol-2-one
CID 126200184
3-(pyridin-2-ylmethylidene)-1-benzofuran-2-one
CID 71342669
(3E)-3-[(5-phenylmethoxy-1H-indol-3-yl)methylidene]-1H-indol-2-one
CID 11164464
3-[(5-phenylmethoxy-1H-indol-3-yl)methylidene]-1H-indol-2-one
CID 69455728
4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1,2-benzoxazin-3-one
CID 142655644

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-1H-indol-3-yl)methylidene]-1-benzofuran-2-one?
The IUPAC name of 3-[(5-amino-1H-indol-3-yl)methylidene]-1-benzofuran-2-one (CID 54568576) is 3-[(5-amino-1H-indol-3-yl)methylidene]-1-benzofuran-2-one.
What is the SMILES notation for 3-[(5-amino-1H-indol-3-yl)methylidene]-1-benzofuran-2-one?
The canonical SMILES for 3-[(5-amino-1H-indol-3-yl)methylidene]-1-benzofuran-2-one is Nc1ccc2[nH]cc(C=C3C(=O)Oc4ccccc43)c2c1.
What is the InChIKey of 3-[(5-amino-1H-indol-3-yl)methylidene]-1-benzofuran-2-one?
The InChIKey is ZVOYXZMXPDNIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O2/c18-11-5-6-15-13(8-11)10(9-19-15)7-14-12-3-1-2-4-16(12)21-17(14)20/h1-9,19H,18H2.
What are the key properties of 3-[(5-amino-1H-indol-3-yl)methylidene]-1-benzofuran-2-one?
3-[(5-amino-1H-indol-3-yl)methylidene]-1-benzofuran-2-one has a molecular weight of 276.30 g/mol, XLogP of 3.21, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-1H-indol-3-yl)methylidene]-1-benzofuran-2-one is sourced from PubChem (CID 54568576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).