[1,2-bis(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-7-yl] acetate

C24H21Br2NO3 — CID 139225646

IUPAC[1,2-bis(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-7-yl] acetate
SMILESCC(=O)OC1c2c(cc(-c3ccc(Br)cc3)n2-c2ccc(Br)cc2)C(=O)CC1(C)C
InChIInChI=1S/C24H21Br2NO3/c1-14(28)30-23-22-19(21(29)13-24(23,2)3)12-20(15-4-6-16(25)7-5-15)27(22)18-10-8-17(26)9-11-18/h4-12,23H,13H2,1-3H3
InChIKeyXJNDBJKHAHFLIU-UHFFFAOYSA-N
MW531.24 g/mol
LogP6.89
Rot. Bonds3

About [1,2-bis(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-7-yl] acetate

[1,2-bis(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-7-yl] acetate (PubChem CID 139225646) has the molecular formula C24H21Br2NO3 and a molecular weight of 531.24 g/mol. Its IUPAC name is [1,2-bis(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-7-yl] acetate.

Molecular Properties

Compound Name[1,2-bis(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-7-yl] acetate
PubChem CID139225646
Molecular FormulaC24H21Br2NO3
Molecular Weight531.24 g/mol
Exact Mass528.99
IUPAC Name[1,2-bis(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-7-yl] acetate
SMILESCC(=O)OC1c2c(cc(-c3ccc(Br)cc3)n2-c2ccc(Br)cc2)C(=O)CC1(C)C
InChIInChI=1S/C24H21Br2NO3/c1-14(28)30-23-22-19(21(29)13-24(23,2)3)12-20(15-4-6-16(25)7-5-15)27(22)18-10-8-17(26)9-11-18/h4-12,23H,13H2,1-3H3
InChIKeyXJNDBJKHAHFLIU-UHFFFAOYSA-N
XLogP6.89
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.24
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1,2-bis(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-7-yl] acetate?
The IUPAC name of [1,2-bis(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-7-yl] acetate (CID 139225646) is [1,2-bis(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-7-yl] acetate.
What is the SMILES notation for [1,2-bis(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-7-yl] acetate?
The canonical SMILES for [1,2-bis(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-7-yl] acetate is CC(=O)OC1c2c(cc(-c3ccc(Br)cc3)n2-c2ccc(Br)cc2)C(=O)CC1(C)C.
What is the InChIKey of [1,2-bis(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-7-yl] acetate?
The InChIKey is XJNDBJKHAHFLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Br2NO3/c1-14(28)30-23-22-19(21(29)13-24(23,2)3)12-20(15-4-6-16(25)7-5-15)27(22)18-10-8-17(26)9-11-18/h4-12,23H,13H2,1-3H3.
What are the key properties of [1,2-bis(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-7-yl] acetate?
[1,2-bis(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-7-yl] acetate has a molecular weight of 531.24 g/mol, XLogP of 6.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,2-bis(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-7-yl] acetate is sourced from PubChem (CID 139225646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).