1-[(4-bromophenyl)methyl]-7-(4-tert-butylphenyl)indole-2,3-dione

C25H22BrNO2 — CID 118335205

IUPAC1-[(4-bromophenyl)methyl]-7-(4-tert-butylphenyl)indole-2,3-dione
SMILESCC(C)(C)c1ccc(-c2cccc3c2N(Cc2ccc(Br)cc2)C(=O)C3=O)cc1
InChIInChI=1S/C25H22BrNO2/c1-25(2,3)18-11-9-17(10-12-18)20-5-4-6-21-22(20)27(24(29)23(21)28)15-16-7-13-19(26)14-8-16/h4-14H,15H2,1-3H3
InChIKeyHGXFHCVCCCOTLP-UHFFFAOYSA-N
MW448.36 g/mol
LogP6.14
Rot. Bonds3

About 1-[(4-bromophenyl)methyl]-7-(4-tert-butylphenyl)indole-2,3-dione

1-[(4-bromophenyl)methyl]-7-(4-tert-butylphenyl)indole-2,3-dione (PubChem CID 118335205) has the molecular formula C25H22BrNO2 and a molecular weight of 448.36 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-7-(4-tert-butylphenyl)indole-2,3-dione.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-7-(4-tert-butylphenyl)indole-2,3-dione
PubChem CID118335205
Molecular FormulaC25H22BrNO2
Molecular Weight448.36 g/mol
Exact Mass447.08
IUPAC Name1-[(4-bromophenyl)methyl]-7-(4-tert-butylphenyl)indole-2,3-dione
SMILESCC(C)(C)c1ccc(-c2cccc3c2N(Cc2ccc(Br)cc2)C(=O)C3=O)cc1
InChIInChI=1S/C25H22BrNO2/c1-25(2,3)18-11-9-17(10-12-18)20-5-4-6-21-22(20)27(24(29)23(21)28)15-16-7-13-19(26)14-8-16/h4-14H,15H2,1-3H3
InChIKeyHGXFHCVCCCOTLP-UHFFFAOYSA-N
XLogP6.14
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.36
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-7-(4-tert-butylphenyl)indole-2,3-dione?
The IUPAC name of 1-[(4-bromophenyl)methyl]-7-(4-tert-butylphenyl)indole-2,3-dione (CID 118335205) is 1-[(4-bromophenyl)methyl]-7-(4-tert-butylphenyl)indole-2,3-dione.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-7-(4-tert-butylphenyl)indole-2,3-dione?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-7-(4-tert-butylphenyl)indole-2,3-dione is CC(C)(C)c1ccc(-c2cccc3c2N(Cc2ccc(Br)cc2)C(=O)C3=O)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-7-(4-tert-butylphenyl)indole-2,3-dione?
The InChIKey is HGXFHCVCCCOTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrNO2/c1-25(2,3)18-11-9-17(10-12-18)20-5-4-6-21-22(20)27(24(29)23(21)28)15-16-7-13-19(26)14-8-16/h4-14H,15H2,1-3H3.
What are the key properties of 1-[(4-bromophenyl)methyl]-7-(4-tert-butylphenyl)indole-2,3-dione?
1-[(4-bromophenyl)methyl]-7-(4-tert-butylphenyl)indole-2,3-dione has a molecular weight of 448.36 g/mol, XLogP of 6.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-7-(4-tert-butylphenyl)indole-2,3-dione is sourced from PubChem (CID 118335205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).