1-benzyl-3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxyindol-2-one

C22H23NO4 — CID 655041

IUPAC1-benzyl-3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxyindol-2-one
SMILESCC1(C)CC(=O)C(C2(O)C(=O)N(Cc3ccccc3)c3ccccc32)CO1
InChIInChI=1S/C22H23NO4/c1-21(2)12-19(24)17(14-27-21)22(26)16-10-6-7-11-18(16)23(20(22)25)13-15-8-4-3-5-9-15/h3-11,17,26H,12-14H2,1-2H3
InChIKeyRRQAIKSSQURGAN-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.81
Rot. Bonds3

About 1-benzyl-3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxyindol-2-one

1-benzyl-3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxyindol-2-one (PubChem CID 655041) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is 1-benzyl-3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxyindol-2-one.

Molecular Properties

Compound Name1-benzyl-3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxyindol-2-one
PubChem CID655041
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name1-benzyl-3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxyindol-2-one
SMILESCC1(C)CC(=O)C(C2(O)C(=O)N(Cc3ccccc3)c3ccccc32)CO1
InChIInChI=1S/C22H23NO4/c1-21(2)12-19(24)17(14-27-21)22(26)16-10-6-7-11-18(16)23(20(22)25)13-15-8-4-3-5-9-15/h3-11,17,26H,12-14H2,1-2H3
InChIKeyRRQAIKSSQURGAN-UHFFFAOYSA-N
XLogP2.81
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxyindol-2-one?
The IUPAC name of 1-benzyl-3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxyindol-2-one (CID 655041) is 1-benzyl-3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxyindol-2-one.
What is the SMILES notation for 1-benzyl-3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxyindol-2-one?
The canonical SMILES for 1-benzyl-3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxyindol-2-one is CC1(C)CC(=O)C(C2(O)C(=O)N(Cc3ccccc3)c3ccccc32)CO1.
What is the InChIKey of 1-benzyl-3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxyindol-2-one?
The InChIKey is RRQAIKSSQURGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4/c1-21(2)12-19(24)17(14-27-21)22(26)16-10-6-7-11-18(16)23(20(22)25)13-15-8-4-3-5-9-15/h3-11,17,26H,12-14H2,1-2H3.
What are the key properties of 1-benzyl-3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxyindol-2-one?
1-benzyl-3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxyindol-2-one has a molecular weight of 365.43 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxyindol-2-one is sourced from PubChem (CID 655041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).