1-(3,5-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one

C19H23NO — CID 5267549

IUPAC1-(3,5-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one
SMILESCc1cc(C)cc(-n2c(C)cc3c2CC(C)(C)CC3=O)c1
InChIInChI=1S/C19H23NO/c1-12-6-13(2)8-15(7-12)20-14(3)9-16-17(20)10-19(4,5)11-18(16)21/h6-9H,10-11H2,1-5H3
InChIKeyCZFXJBNZTAJVBP-UHFFFAOYSA-N
MW281.40 g/mol
LogP4.56
Rot. Bonds1

About 1-(3,5-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one

1-(3,5-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one (PubChem CID 5267549) has the molecular formula C19H23NO and a molecular weight of 281.40 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one
PubChem CID5267549
Molecular FormulaC19H23NO
Molecular Weight281.40 g/mol
Exact Mass281.18
IUPAC Name1-(3,5-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one
SMILESCc1cc(C)cc(-n2c(C)cc3c2CC(C)(C)CC3=O)c1
InChIInChI=1S/C19H23NO/c1-12-6-13(2)8-15(7-12)20-14(3)9-16-17(20)10-19(4,5)11-18(16)21/h6-9H,10-11H2,1-5H3
InChIKeyCZFXJBNZTAJVBP-UHFFFAOYSA-N
XLogP4.56
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one?
The IUPAC name of 1-(3,5-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one (CID 5267549) is 1-(3,5-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one?
The canonical SMILES for 1-(3,5-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one is Cc1cc(C)cc(-n2c(C)cc3c2CC(C)(C)CC3=O)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one?
The InChIKey is CZFXJBNZTAJVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO/c1-12-6-13(2)8-15(7-12)20-14(3)9-16-17(20)10-19(4,5)11-18(16)21/h6-9H,10-11H2,1-5H3.
What are the key properties of 1-(3,5-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one?
1-(3,5-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one has a molecular weight of 281.40 g/mol, XLogP of 4.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one is sourced from PubChem (CID 5267549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).