2-[3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetic acid;3-[3-(2-hydroxyethyl)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one

C36H27FN2O7 — CID 158921941

IUPAC2-[3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetic acid;3-[3-(2-hydroxyethyl)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
SMILESO=C(O)CC1OC(=C2C(=O)Nc3cc(F)ccc32)c2ccccc21.O=C1Nc2ccccc2C1=C1OC(CCO)c2ccccc21
InChIInChI=1S/C18H12FNO4.C18H15NO3/c19-9-5-6-12-13(7-9)20-18(23)16(12)17-11-4-2-1-3-10(11)14(24-17)8-15(21)22;20-10-9-15-11-5-1-2-6-12(11)17(22-15)16-13-7-3-4-8-14(13)19-18(16)21/h1-7,14H,8H2,(H,20,23)(H,21,22);1-8,15,20H,9-10H2,(H,19,21)
InChIKeyJHYAVKODKKYADW-UHFFFAOYSA-N
MW618.62 g/mol
LogP6.15
Rot. Bonds4

About 2-[3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetic acid;3-[3-(2-hydroxyethyl)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one

2-[3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetic acid;3-[3-(2-hydroxyethyl)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one (PubChem CID 158921941) has the molecular formula C36H27FN2O7 and a molecular weight of 618.62 g/mol. Its IUPAC name is 2-[3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetic acid;3-[3-(2-hydroxyethyl)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one.

Molecular Properties

Compound Name2-[3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetic acid;3-[3-(2-hydroxyethyl)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
PubChem CID158921941
Molecular FormulaC36H27FN2O7
Molecular Weight618.62 g/mol
Exact Mass618.18
IUPAC Name2-[3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetic acid;3-[3-(2-hydroxyethyl)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
SMILESO=C(O)CC1OC(=C2C(=O)Nc3cc(F)ccc32)c2ccccc21.O=C1Nc2ccccc2C1=C1OC(CCO)c2ccccc21
InChIInChI=1S/C18H12FNO4.C18H15NO3/c19-9-5-6-12-13(7-9)20-18(23)16(12)17-11-4-2-1-3-10(11)14(24-17)8-15(21)22;20-10-9-15-11-5-1-2-6-12(11)17(22-15)16-13-7-3-4-8-14(13)19-18(16)21/h1-7,14H,8H2,(H,20,23)(H,21,22);1-8,15,20H,9-10H2,(H,19,21)
InChIKeyJHYAVKODKKYADW-UHFFFAOYSA-N
XLogP6.15
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.62
LogP ≤ 56.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-[3-(2-hydroxyprop-2-enyl)-6-methoxy-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
CID 89416635
1-[[(3E)-3-(2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]methyl]-3-propylurea
CID 142817321
(3E)-3-[(3S)-3-(dimethylamino)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
CID 71268355
N-(4-fluoro-2-methylphenyl)-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide
CID 8863756
(1E)-1-(6-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-carboxylic acid
CID 58586290
(3E)-6-fluoro-3-[5-(2-hydroxyethylamino)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
CID 10245816
(1E)-3,3-dimethyl-1-(2-oxo-1H-indol-3-ylidene)-2-benzofuran-5-carboxylic acid
CID 58586242
3-(6,7-dichloro-1-ethyl-1H-furo[3,4-c]pyridin-3-ylidene)-1H-indol-2-one
CID 76798897
(3E)-3-(3-bromo-2H-furan-5-ylidene)-6-fluoro-1H-indol-2-one
CID 58926075
(3E)-3-(6-amino-3H-2-benzofuran-1-ylidene)-5-chloro-1H-indol-2-one;3-[[4-[2-(diethylamino)ethoxy]phenyl]iminomethyl]-6-fluoro-1H-indol-2-ol;2-[(3E)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetic acid;4-methyl-3-[[4-(2-piperidin-1-ylethyl)phenyl]iminomethyl]-1H-indol-2-ol
CID 160525437
2-[(1S,5R)-1-(carboxymethyl)-3,7-dioxo-1,5-dihydrofuro[3,4-f][2]benzofuran-5-yl]acetic acid
CID 782715
2-[4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]acetic acid
CID 58926197

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetic acid;3-[3-(2-hydroxyethyl)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one?
The IUPAC name of 2-[3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetic acid;3-[3-(2-hydroxyethyl)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one (CID 158921941) is 2-[3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetic acid;3-[3-(2-hydroxyethyl)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one.
What is the SMILES notation for 2-[3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetic acid;3-[3-(2-hydroxyethyl)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one?
The canonical SMILES for 2-[3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetic acid;3-[3-(2-hydroxyethyl)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one is O=C(O)CC1OC(=C2C(=O)Nc3cc(F)ccc32)c2ccccc21.O=C1Nc2ccccc2C1=C1OC(CCO)c2ccccc21.
What is the InChIKey of 2-[3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetic acid;3-[3-(2-hydroxyethyl)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one?
The InChIKey is JHYAVKODKKYADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FNO4.C18H15NO3/c19-9-5-6-12-13(7-9)20-18(23)16(12)17-11-4-2-1-3-10(11)14(24-17)8-15(21)22;20-10-9-15-11-5-1-2-6-12(11)17(22-15)16-13-7-3-4-8-14(13)19-18(16)21/h1-7,14H,8H2,(H,20,23)(H,21,22);1-8,15,20H,9-10H2,(H,19,21).
What are the key properties of 2-[3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetic acid;3-[3-(2-hydroxyethyl)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one?
2-[3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetic acid;3-[3-(2-hydroxyethyl)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one has a molecular weight of 618.62 g/mol, XLogP of 6.15, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetic acid;3-[3-(2-hydroxyethyl)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one is sourced from PubChem (CID 158921941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).