3,3-dimethyl-5-[[3-(6-oxoheptyl)phenoxy]methyl]-1H-indol-2-one

C24H29NO3 — CID 20597868

IUPAC3,3-dimethyl-5-[[3-(6-oxoheptyl)phenoxy]methyl]-1H-indol-2-one
SMILESCC(=O)CCCCCc1cccc(OCc2ccc3c(c2)C(C)(C)C(=O)N3)c1
InChIInChI=1S/C24H29NO3/c1-17(26)8-5-4-6-9-18-10-7-11-20(14-18)28-16-19-12-13-22-21(15-19)24(2,3)23(27)25-22/h7,10-15H,4-6,8-9,16H2,1-3H3,(H,25,27)
InChIKeyDHRCCALBKNZPEN-UHFFFAOYSA-N
MW379.50 g/mol
LogP5.19
Rot. Bonds9

About 3,3-dimethyl-5-[[3-(6-oxoheptyl)phenoxy]methyl]-1H-indol-2-one

3,3-dimethyl-5-[[3-(6-oxoheptyl)phenoxy]methyl]-1H-indol-2-one (PubChem CID 20597868) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is 3,3-dimethyl-5-[[3-(6-oxoheptyl)phenoxy]methyl]-1H-indol-2-one.

Molecular Properties

Compound Name3,3-dimethyl-5-[[3-(6-oxoheptyl)phenoxy]methyl]-1H-indol-2-one
PubChem CID20597868
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC Name3,3-dimethyl-5-[[3-(6-oxoheptyl)phenoxy]methyl]-1H-indol-2-one
SMILESCC(=O)CCCCCc1cccc(OCc2ccc3c(c2)C(C)(C)C(=O)N3)c1
InChIInChI=1S/C24H29NO3/c1-17(26)8-5-4-6-9-18-10-7-11-20(14-18)28-16-19-12-13-22-21(15-19)24(2,3)23(27)25-22/h7,10-15H,4-6,8-9,16H2,1-3H3,(H,25,27)
InChIKeyDHRCCALBKNZPEN-UHFFFAOYSA-N
XLogP5.19
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.50
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,3-dimethyl-5-[[3-(6-oxoheptyl)phenoxy]methyl]-1H-indol-2-one with MolForge

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Related Compounds

ethane;6-(3-propoxyphenyl)hexan-2-one
CID 157048681
5-[3-(pyridin-3-ylmethoxy)phenyl]pentanoic acid
CID 139922006
5-[3-(quinolin-7-ylmethoxy)phenyl]pentanoic acid
CID 139921962
3,3-dimethyl-5-[4-(methylamino)butyl]-1H-indol-2-one
CID 96662884
5-(5-amino-5-methylhexyl)-3,3-dimethyl-1H-indol-2-one
CID 96669855
6-[3-(2-phenylethoxy)phenyl]hexanoic acid
CID 139921744
N-[2-(3,3-dimethyl-2-oxo-1H-indol-5-yl)ethyl]pyridine-3-carboxamide
CID 110790308
5-(bromomethyl)-3,3-dimethyl-1H-indol-2-one
CID 80500983
5-(5-bromopentoxy)-3,3-dimethyl-1H-indol-2-one
CID 13084685
4-hexyl-3,3-dimethyl-6-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-1H-indol-2-one
CID 22443365
methyl 3-[[3-(6-acetyloxyhexyl)phenoxy]methyl]benzoate
CID 70511977
5-(4-oxopentyl)-1,3-dihydroindol-2-one
CID 116927752

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-[[3-(6-oxoheptyl)phenoxy]methyl]-1H-indol-2-one?
The IUPAC name of 3,3-dimethyl-5-[[3-(6-oxoheptyl)phenoxy]methyl]-1H-indol-2-one (CID 20597868) is 3,3-dimethyl-5-[[3-(6-oxoheptyl)phenoxy]methyl]-1H-indol-2-one.
What is the SMILES notation for 3,3-dimethyl-5-[[3-(6-oxoheptyl)phenoxy]methyl]-1H-indol-2-one?
The canonical SMILES for 3,3-dimethyl-5-[[3-(6-oxoheptyl)phenoxy]methyl]-1H-indol-2-one is CC(=O)CCCCCc1cccc(OCc2ccc3c(c2)C(C)(C)C(=O)N3)c1.
What is the InChIKey of 3,3-dimethyl-5-[[3-(6-oxoheptyl)phenoxy]methyl]-1H-indol-2-one?
The InChIKey is DHRCCALBKNZPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO3/c1-17(26)8-5-4-6-9-18-10-7-11-20(14-18)28-16-19-12-13-22-21(15-19)24(2,3)23(27)25-22/h7,10-15H,4-6,8-9,16H2,1-3H3,(H,25,27).
What are the key properties of 3,3-dimethyl-5-[[3-(6-oxoheptyl)phenoxy]methyl]-1H-indol-2-one?
3,3-dimethyl-5-[[3-(6-oxoheptyl)phenoxy]methyl]-1H-indol-2-one has a molecular weight of 379.50 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-[[3-(6-oxoheptyl)phenoxy]methyl]-1H-indol-2-one is sourced from PubChem (CID 20597868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).