1-benzhydryl-4-fluoro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-7-methylindol-2-one

C30H24FNO4 — CID 68596899

IUPAC1-benzhydryl-4-fluoro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-7-methylindol-2-one
SMILESCc1ccc(F)c2c1N(C(c1ccccc1)c1ccccc1)C(=O)C2(O)c1cc2c(cc1O)OCC2
InChIInChI=1S/C30H24FNO4/c1-18-12-13-23(31)26-27(18)32(28(19-8-4-2-5-9-19)20-10-6-3-7-11-20)29(34)30(26,35)22-16-21-14-15-36-25(21)17-24(22)33/h2-13,16-17,28,33,35H,14-15H2,1H3
InChIKeyMAAYAQQYPCUIOL-UHFFFAOYSA-N
MW481.52 g/mol
LogP5.15
Rot. Bonds4

About 1-benzhydryl-4-fluoro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-7-methylindol-2-one

1-benzhydryl-4-fluoro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-7-methylindol-2-one (PubChem CID 68596899) has the molecular formula C30H24FNO4 and a molecular weight of 481.52 g/mol. Its IUPAC name is 1-benzhydryl-4-fluoro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-7-methylindol-2-one.

Molecular Properties

Compound Name1-benzhydryl-4-fluoro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-7-methylindol-2-one
PubChem CID68596899
Molecular FormulaC30H24FNO4
Molecular Weight481.52 g/mol
Exact Mass481.17
IUPAC Name1-benzhydryl-4-fluoro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-7-methylindol-2-one
SMILESCc1ccc(F)c2c1N(C(c1ccccc1)c1ccccc1)C(=O)C2(O)c1cc2c(cc1O)OCC2
InChIInChI=1S/C30H24FNO4/c1-18-12-13-23(31)26-27(18)32(28(19-8-4-2-5-9-19)20-10-6-3-7-11-20)29(34)30(26,35)22-16-21-14-15-36-25(21)17-24(22)33/h2-13,16-17,28,33,35H,14-15H2,1H3
InChIKeyMAAYAQQYPCUIOL-UHFFFAOYSA-N
XLogP5.15
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.52
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-4-fluoro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-7-methylindol-2-one?
The IUPAC name of 1-benzhydryl-4-fluoro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-7-methylindol-2-one (CID 68596899) is 1-benzhydryl-4-fluoro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-7-methylindol-2-one.
What is the SMILES notation for 1-benzhydryl-4-fluoro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-7-methylindol-2-one?
The canonical SMILES for 1-benzhydryl-4-fluoro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-7-methylindol-2-one is Cc1ccc(F)c2c1N(C(c1ccccc1)c1ccccc1)C(=O)C2(O)c1cc2c(cc1O)OCC2.
What is the InChIKey of 1-benzhydryl-4-fluoro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-7-methylindol-2-one?
The InChIKey is MAAYAQQYPCUIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24FNO4/c1-18-12-13-23(31)26-27(18)32(28(19-8-4-2-5-9-19)20-10-6-3-7-11-20)29(34)30(26,35)22-16-21-14-15-36-25(21)17-24(22)33/h2-13,16-17,28,33,35H,14-15H2,1H3.
What are the key properties of 1-benzhydryl-4-fluoro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-7-methylindol-2-one?
1-benzhydryl-4-fluoro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-7-methylindol-2-one has a molecular weight of 481.52 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-4-fluoro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-7-methylindol-2-one is sourced from PubChem (CID 68596899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).