1-benzyl-3,3-bis(4-hydroxy-3-methylphenyl)indol-2-one

C29H25NO3 — CID 2802496

IUPAC1-benzyl-3,3-bis(4-hydroxy-3-methylphenyl)indol-2-one
SMILESCc1cc(C2(c3ccc(O)c(C)c3)C(=O)N(Cc3ccccc3)c3ccccc32)ccc1O
InChIInChI=1S/C29H25NO3/c1-19-16-22(12-14-26(19)31)29(23-13-15-27(32)20(2)17-23)24-10-6-7-11-25(24)30(28(29)33)18-21-8-4-3-5-9-21/h3-17,31-32H,18H2,1-2H3
InChIKeySCZMRGCHZCTHHC-UHFFFAOYSA-N
MW435.52 g/mol
LogP5.60
Rot. Bonds4

About 1-benzyl-3,3-bis(4-hydroxy-3-methylphenyl)indol-2-one

1-benzyl-3,3-bis(4-hydroxy-3-methylphenyl)indol-2-one (PubChem CID 2802496) has the molecular formula C29H25NO3 and a molecular weight of 435.52 g/mol. Its IUPAC name is 1-benzyl-3,3-bis(4-hydroxy-3-methylphenyl)indol-2-one.

Molecular Properties

Compound Name1-benzyl-3,3-bis(4-hydroxy-3-methylphenyl)indol-2-one
PubChem CID2802496
Molecular FormulaC29H25NO3
Molecular Weight435.52 g/mol
Exact Mass435.18
IUPAC Name1-benzyl-3,3-bis(4-hydroxy-3-methylphenyl)indol-2-one
SMILESCc1cc(C2(c3ccc(O)c(C)c3)C(=O)N(Cc3ccccc3)c3ccccc32)ccc1O
InChIInChI=1S/C29H25NO3/c1-19-16-22(12-14-26(19)31)29(23-13-15-27(32)20(2)17-23)24-10-6-7-11-25(24)30(28(29)33)18-21-8-4-3-5-9-21/h3-17,31-32H,18H2,1-2H3
InChIKeySCZMRGCHZCTHHC-UHFFFAOYSA-N
XLogP5.60
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.52
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,3-bis(4-hydroxy-3-methylphenyl)indol-2-one?
The IUPAC name of 1-benzyl-3,3-bis(4-hydroxy-3-methylphenyl)indol-2-one (CID 2802496) is 1-benzyl-3,3-bis(4-hydroxy-3-methylphenyl)indol-2-one.
What is the SMILES notation for 1-benzyl-3,3-bis(4-hydroxy-3-methylphenyl)indol-2-one?
The canonical SMILES for 1-benzyl-3,3-bis(4-hydroxy-3-methylphenyl)indol-2-one is Cc1cc(C2(c3ccc(O)c(C)c3)C(=O)N(Cc3ccccc3)c3ccccc32)ccc1O.
What is the InChIKey of 1-benzyl-3,3-bis(4-hydroxy-3-methylphenyl)indol-2-one?
The InChIKey is SCZMRGCHZCTHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO3/c1-19-16-22(12-14-26(19)31)29(23-13-15-27(32)20(2)17-23)24-10-6-7-11-25(24)30(28(29)33)18-21-8-4-3-5-9-21/h3-17,31-32H,18H2,1-2H3.
What are the key properties of 1-benzyl-3,3-bis(4-hydroxy-3-methylphenyl)indol-2-one?
1-benzyl-3,3-bis(4-hydroxy-3-methylphenyl)indol-2-one has a molecular weight of 435.52 g/mol, XLogP of 5.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,3-bis(4-hydroxy-3-methylphenyl)indol-2-one is sourced from PubChem (CID 2802496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).