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

C17H18BrNO — CID 5267556

IUPAC1-(2-bromophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one
SMILESCc1cc2c(n1-c1ccccc1Br)CC(C)(C)CC2=O
InChIInChI=1S/C17H18BrNO/c1-11-8-12-15(9-17(2,3)10-16(12)20)19(11)14-7-5-4-6-13(14)18/h4-8H,9-10H2,1-3H3
InChIKeyVZBRCLWXDLTAFY-UHFFFAOYSA-N
MW332.24 g/mol
LogP4.70
Rot. Bonds1

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

1-(2-bromophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one (PubChem CID 5267556) has the molecular formula C17H18BrNO and a molecular weight of 332.24 g/mol. Its IUPAC name is 1-(2-bromophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one.

Molecular Properties

Compound Name1-(2-bromophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one
PubChem CID5267556
Molecular FormulaC17H18BrNO
Molecular Weight332.24 g/mol
Exact Mass331.06
IUPAC Name1-(2-bromophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one
SMILESCc1cc2c(n1-c1ccccc1Br)CC(C)(C)CC2=O
InChIInChI=1S/C17H18BrNO/c1-11-8-12-15(9-17(2,3)10-16(12)20)19(11)14-7-5-4-6-13(14)18/h4-8H,9-10H2,1-3H3
InChIKeyVZBRCLWXDLTAFY-UHFFFAOYSA-N
XLogP4.70
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 54.70
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-(2-bromophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one?
The IUPAC name of 1-(2-bromophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one (CID 5267556) is 1-(2-bromophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one.
What is the SMILES notation for 1-(2-bromophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one?
The canonical SMILES for 1-(2-bromophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one is Cc1cc2c(n1-c1ccccc1Br)CC(C)(C)CC2=O.
What is the InChIKey of 1-(2-bromophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one?
The InChIKey is VZBRCLWXDLTAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO/c1-11-8-12-15(9-17(2,3)10-16(12)20)19(11)14-7-5-4-6-13(14)18/h4-8H,9-10H2,1-3H3.
What are the key properties of 1-(2-bromophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one?
1-(2-bromophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one has a molecular weight of 332.24 g/mol, XLogP of 4.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one is sourced from PubChem (CID 5267556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).