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

C18H20BrNO — CID 107577908

IUPAC1-(3-bromo-5-methylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one
SMILESCc1cc(Br)cc(-n2c(C)cc3c2CC(C)(C)CC3=O)c1
InChIInChI=1S/C18H20BrNO/c1-11-5-13(19)8-14(6-11)20-12(2)7-15-16(20)9-18(3,4)10-17(15)21/h5-8H,9-10H2,1-4H3
InChIKeyCBWQCWJUGCYTES-UHFFFAOYSA-N
MW346.27 g/mol
LogP5.01
Rot. Bonds1

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

1-(3-bromo-5-methylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one (PubChem CID 107577908) has the molecular formula C18H20BrNO and a molecular weight of 346.27 g/mol. Its IUPAC name is 1-(3-bromo-5-methylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one.

Molecular Properties

Compound Name1-(3-bromo-5-methylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one
PubChem CID107577908
Molecular FormulaC18H20BrNO
Molecular Weight346.27 g/mol
Exact Mass345.07
IUPAC Name1-(3-bromo-5-methylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one
SMILESCc1cc(Br)cc(-n2c(C)cc3c2CC(C)(C)CC3=O)c1
InChIInChI=1S/C18H20BrNO/c1-11-5-13(19)8-14(6-11)20-12(2)7-15-16(20)9-18(3,4)10-17(15)21/h5-8H,9-10H2,1-4H3
InChIKeyCBWQCWJUGCYTES-UHFFFAOYSA-N
XLogP5.01
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.27
LogP ≤ 55.01
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-bromo-5-methylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one?
The IUPAC name of 1-(3-bromo-5-methylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one (CID 107577908) is 1-(3-bromo-5-methylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one.
What is the SMILES notation for 1-(3-bromo-5-methylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one?
The canonical SMILES for 1-(3-bromo-5-methylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one is Cc1cc(Br)cc(-n2c(C)cc3c2CC(C)(C)CC3=O)c1.
What is the InChIKey of 1-(3-bromo-5-methylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one?
The InChIKey is CBWQCWJUGCYTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO/c1-11-5-13(19)8-14(6-11)20-12(2)7-15-16(20)9-18(3,4)10-17(15)21/h5-8H,9-10H2,1-4H3.
What are the key properties of 1-(3-bromo-5-methylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one?
1-(3-bromo-5-methylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one has a molecular weight of 346.27 g/mol, XLogP of 5.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-methylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one is sourced from PubChem (CID 107577908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).