6-(3-fluorophenyl)-3,3-bis(4-hydroxy-3,5-dimethylphenyl)-1H-indol-2-one

C30H26FNO3 — CID 67550596

IUPAC6-(3-fluorophenyl)-3,3-bis(4-hydroxy-3,5-dimethylphenyl)-1H-indol-2-one
SMILESCc1cc(C2(c3cc(C)c(O)c(C)c3)C(=O)Nc3cc(-c4cccc(F)c4)ccc32)cc(C)c1O
InChIInChI=1S/C30H26FNO3/c1-16-10-22(11-17(2)27(16)33)30(23-12-18(3)28(34)19(4)13-23)25-9-8-21(15-26(25)32-29(30)35)20-6-5-7-24(31)14-20/h5-15,33-34H,1-4H3,(H,32,35)
InChIKeyQVQKYJQIVYFBSR-UHFFFAOYSA-N
MW467.54 g/mol
LogP6.42
Rot. Bonds3

About 6-(3-fluorophenyl)-3,3-bis(4-hydroxy-3,5-dimethylphenyl)-1H-indol-2-one

6-(3-fluorophenyl)-3,3-bis(4-hydroxy-3,5-dimethylphenyl)-1H-indol-2-one (PubChem CID 67550596) has the molecular formula C30H26FNO3 and a molecular weight of 467.54 g/mol. Its IUPAC name is 6-(3-fluorophenyl)-3,3-bis(4-hydroxy-3,5-dimethylphenyl)-1H-indol-2-one.

Molecular Properties

Compound Name6-(3-fluorophenyl)-3,3-bis(4-hydroxy-3,5-dimethylphenyl)-1H-indol-2-one
PubChem CID67550596
Molecular FormulaC30H26FNO3
Molecular Weight467.54 g/mol
Exact Mass467.19
IUPAC Name6-(3-fluorophenyl)-3,3-bis(4-hydroxy-3,5-dimethylphenyl)-1H-indol-2-one
SMILESCc1cc(C2(c3cc(C)c(O)c(C)c3)C(=O)Nc3cc(-c4cccc(F)c4)ccc32)cc(C)c1O
InChIInChI=1S/C30H26FNO3/c1-16-10-22(11-17(2)27(16)33)30(23-12-18(3)28(34)19(4)13-23)25-9-8-21(15-26(25)32-29(30)35)20-6-5-7-24(31)14-20/h5-15,33-34H,1-4H3,(H,32,35)
InChIKeyQVQKYJQIVYFBSR-UHFFFAOYSA-N
XLogP6.42
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.54
LogP ≤ 56.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(3-fluorophenyl)-3,3-bis(4-hydroxy-3,5-dimethylphenyl)-1H-indol-2-one?
The IUPAC name of 6-(3-fluorophenyl)-3,3-bis(4-hydroxy-3,5-dimethylphenyl)-1H-indol-2-one (CID 67550596) is 6-(3-fluorophenyl)-3,3-bis(4-hydroxy-3,5-dimethylphenyl)-1H-indol-2-one.
What is the SMILES notation for 6-(3-fluorophenyl)-3,3-bis(4-hydroxy-3,5-dimethylphenyl)-1H-indol-2-one?
The canonical SMILES for 6-(3-fluorophenyl)-3,3-bis(4-hydroxy-3,5-dimethylphenyl)-1H-indol-2-one is Cc1cc(C2(c3cc(C)c(O)c(C)c3)C(=O)Nc3cc(-c4cccc(F)c4)ccc32)cc(C)c1O.
What is the InChIKey of 6-(3-fluorophenyl)-3,3-bis(4-hydroxy-3,5-dimethylphenyl)-1H-indol-2-one?
The InChIKey is QVQKYJQIVYFBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FNO3/c1-16-10-22(11-17(2)27(16)33)30(23-12-18(3)28(34)19(4)13-23)25-9-8-21(15-26(25)32-29(30)35)20-6-5-7-24(31)14-20/h5-15,33-34H,1-4H3,(H,32,35).
What are the key properties of 6-(3-fluorophenyl)-3,3-bis(4-hydroxy-3,5-dimethylphenyl)-1H-indol-2-one?
6-(3-fluorophenyl)-3,3-bis(4-hydroxy-3,5-dimethylphenyl)-1H-indol-2-one has a molecular weight of 467.54 g/mol, XLogP of 6.42, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluorophenyl)-3,3-bis(4-hydroxy-3,5-dimethylphenyl)-1H-indol-2-one is sourced from PubChem (CID 67550596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).