3,3-dimethyl-5-(2-phenoxyethoxy)-1H-indol-2-one

C18H19NO3 — CID 155513511

IUPAC3,3-dimethyl-5-(2-phenoxyethoxy)-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2ccc(OCCOc3ccccc3)cc21
InChIInChI=1S/C18H19NO3/c1-18(2)15-12-14(8-9-16(15)19-17(18)20)22-11-10-21-13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3,(H,19,20)
InChIKeyPVYOJYMBAQWDHZ-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.37
Rot. Bonds5

About 3,3-dimethyl-5-(2-phenoxyethoxy)-1H-indol-2-one

3,3-dimethyl-5-(2-phenoxyethoxy)-1H-indol-2-one (PubChem CID 155513511) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 3,3-dimethyl-5-(2-phenoxyethoxy)-1H-indol-2-one.

Molecular Properties

Compound Name3,3-dimethyl-5-(2-phenoxyethoxy)-1H-indol-2-one
PubChem CID155513511
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name3,3-dimethyl-5-(2-phenoxyethoxy)-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2ccc(OCCOc3ccccc3)cc21
InChIInChI=1S/C18H19NO3/c1-18(2)15-12-14(8-9-16(15)19-17(18)20)22-11-10-21-13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3,(H,19,20)
InChIKeyPVYOJYMBAQWDHZ-UHFFFAOYSA-N
XLogP3.37
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-(2-phenoxyethoxy)-1H-indol-2-one?
The IUPAC name of 3,3-dimethyl-5-(2-phenoxyethoxy)-1H-indol-2-one (CID 155513511) is 3,3-dimethyl-5-(2-phenoxyethoxy)-1H-indol-2-one.
What is the SMILES notation for 3,3-dimethyl-5-(2-phenoxyethoxy)-1H-indol-2-one?
The canonical SMILES for 3,3-dimethyl-5-(2-phenoxyethoxy)-1H-indol-2-one is CC1(C)C(=O)Nc2ccc(OCCOc3ccccc3)cc21.
What is the InChIKey of 3,3-dimethyl-5-(2-phenoxyethoxy)-1H-indol-2-one?
The InChIKey is PVYOJYMBAQWDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-18(2)15-12-14(8-9-16(15)19-17(18)20)22-11-10-21-13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3,(H,19,20).
What are the key properties of 3,3-dimethyl-5-(2-phenoxyethoxy)-1H-indol-2-one?
3,3-dimethyl-5-(2-phenoxyethoxy)-1H-indol-2-one has a molecular weight of 297.35 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-(2-phenoxyethoxy)-1H-indol-2-one is sourced from PubChem (CID 155513511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).