3-benzyl-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one;3-ethynyl-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one

C37H24F4N2O4 — CID 87555286

IUPAC3-benzyl-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one;3-ethynyl-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one
SMILESC#CC1(c2ccc(O)cc2)C(=O)Nc2c1ccc(F)c2F.O=C1Nc2c(ccc(F)c2F)C1(Cc1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C21H15F2NO2.C16H9F2NO2/c22-17-11-10-16-19(18(17)23)24-20(26)21(16,12-13-4-2-1-3-5-13)14-6-8-15(25)9-7-14;1-2-16(9-3-5-10(20)6-4-9)11-7-8-12(17)13(18)14(11)19-15(16)21/h1-11,25H,12H2,(H,24,26);1,3-8,20H,(H,19,21)
InChIKeyFYXGXDPRIYOVTQ-UHFFFAOYSA-N
MW636.60 g/mol
LogP6.69
Rot. Bonds4

About 3-benzyl-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one;3-ethynyl-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one

3-benzyl-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one;3-ethynyl-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one (PubChem CID 87555286) has the molecular formula C37H24F4N2O4 and a molecular weight of 636.60 g/mol. Its IUPAC name is 3-benzyl-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one;3-ethynyl-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one.

Molecular Properties

Compound Name3-benzyl-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one;3-ethynyl-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one
PubChem CID87555286
Molecular FormulaC37H24F4N2O4
Molecular Weight636.60 g/mol
Exact Mass636.17
IUPAC Name3-benzyl-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one;3-ethynyl-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one
SMILESC#CC1(c2ccc(O)cc2)C(=O)Nc2c1ccc(F)c2F.O=C1Nc2c(ccc(F)c2F)C1(Cc1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C21H15F2NO2.C16H9F2NO2/c22-17-11-10-16-19(18(17)23)24-20(26)21(16,12-13-4-2-1-3-5-13)14-6-8-15(25)9-7-14;1-2-16(9-3-5-10(20)6-4-9)11-7-8-12(17)13(18)14(11)19-15(16)21/h1-11,25H,12H2,(H,24,26);1,3-8,20H,(H,19,21)
InChIKeyFYXGXDPRIYOVTQ-UHFFFAOYSA-N
XLogP6.69
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.60
LogP ≤ 56.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one;3-ethynyl-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one?
The IUPAC name of 3-benzyl-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one;3-ethynyl-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one (CID 87555286) is 3-benzyl-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one;3-ethynyl-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one.
What is the SMILES notation for 3-benzyl-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one;3-ethynyl-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one?
The canonical SMILES for 3-benzyl-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one;3-ethynyl-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one is C#CC1(c2ccc(O)cc2)C(=O)Nc2c1ccc(F)c2F.O=C1Nc2c(ccc(F)c2F)C1(Cc1ccccc1)c1ccc(O)cc1.
What is the InChIKey of 3-benzyl-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one;3-ethynyl-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one?
The InChIKey is FYXGXDPRIYOVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2NO2.C16H9F2NO2/c22-17-11-10-16-19(18(17)23)24-20(26)21(16,12-13-4-2-1-3-5-13)14-6-8-15(25)9-7-14;1-2-16(9-3-5-10(20)6-4-9)11-7-8-12(17)13(18)14(11)19-15(16)21/h1-11,25H,12H2,(H,24,26);1,3-8,20H,(H,19,21).
What are the key properties of 3-benzyl-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one;3-ethynyl-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one?
3-benzyl-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one;3-ethynyl-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one has a molecular weight of 636.60 g/mol, XLogP of 6.69, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one;3-ethynyl-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one is sourced from PubChem (CID 87555286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).