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

C17H21NO4 — CID 2880236

IUPAC3-(6,6-dimethyl-4-oxooxan-3-yl)-1-ethyl-3-hydroxyindol-2-one
SMILESCCN1C(=O)C(O)(C2COC(C)(C)CC2=O)c2ccccc21
InChIInChI=1S/C17H21NO4/c1-4-18-13-8-6-5-7-11(13)17(21,15(18)20)12-10-22-16(2,3)9-14(12)19/h5-8,12,21H,4,9-10H2,1-3H3
InChIKeyNYDHJNTXRCFZHV-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.62
Rot. Bonds2

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

3-(6,6-dimethyl-4-oxooxan-3-yl)-1-ethyl-3-hydroxyindol-2-one (PubChem CID 2880236) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 3-(6,6-dimethyl-4-oxooxan-3-yl)-1-ethyl-3-hydroxyindol-2-one.

Molecular Properties

Compound Name3-(6,6-dimethyl-4-oxooxan-3-yl)-1-ethyl-3-hydroxyindol-2-one
PubChem CID2880236
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name3-(6,6-dimethyl-4-oxooxan-3-yl)-1-ethyl-3-hydroxyindol-2-one
SMILESCCN1C(=O)C(O)(C2COC(C)(C)CC2=O)c2ccccc21
InChIInChI=1S/C17H21NO4/c1-4-18-13-8-6-5-7-11(13)17(21,15(18)20)12-10-22-16(2,3)9-14(12)19/h5-8,12,21H,4,9-10H2,1-3H3
InChIKeyNYDHJNTXRCFZHV-UHFFFAOYSA-N
XLogP1.62
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(6,6-dimethyl-4-oxooxan-3-yl)-1-ethyl-3-hydroxyindol-2-one?
The IUPAC name of 3-(6,6-dimethyl-4-oxooxan-3-yl)-1-ethyl-3-hydroxyindol-2-one (CID 2880236) is 3-(6,6-dimethyl-4-oxooxan-3-yl)-1-ethyl-3-hydroxyindol-2-one.
What is the SMILES notation for 3-(6,6-dimethyl-4-oxooxan-3-yl)-1-ethyl-3-hydroxyindol-2-one?
The canonical SMILES for 3-(6,6-dimethyl-4-oxooxan-3-yl)-1-ethyl-3-hydroxyindol-2-one is CCN1C(=O)C(O)(C2COC(C)(C)CC2=O)c2ccccc21.
What is the InChIKey of 3-(6,6-dimethyl-4-oxooxan-3-yl)-1-ethyl-3-hydroxyindol-2-one?
The InChIKey is NYDHJNTXRCFZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-4-18-13-8-6-5-7-11(13)17(21,15(18)20)12-10-22-16(2,3)9-14(12)19/h5-8,12,21H,4,9-10H2,1-3H3.
What are the key properties of 3-(6,6-dimethyl-4-oxooxan-3-yl)-1-ethyl-3-hydroxyindol-2-one?
3-(6,6-dimethyl-4-oxooxan-3-yl)-1-ethyl-3-hydroxyindol-2-one has a molecular weight of 303.36 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,6-dimethyl-4-oxooxan-3-yl)-1-ethyl-3-hydroxyindol-2-one is sourced from PubChem (CID 2880236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).