5-bromo-3-[4-(4-tert-butylphenoxy)phenyl]imino-7-methyl-1H-indol-2-one

C25H23BrN2O2 — CID 135559714

IUPAC5-bromo-3-[4-(4-tert-butylphenoxy)phenyl]imino-7-methyl-1H-indol-2-one
SMILESCc1cc(Br)cc2c1NC(=O)/C2=N\c1ccc(Oc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C25H23BrN2O2/c1-15-13-17(26)14-21-22(15)28-24(29)23(21)27-18-7-11-20(12-8-18)30-19-9-5-16(6-10-19)25(2,3)4/h5-14H,1-4H3,(H,27,28,29)
InChIKeyOKSSSVCHKLAMCB-UHFFFAOYSA-N
MW463.38 g/mol
LogP6.92
Rot. Bonds3

About 5-bromo-3-[4-(4-tert-butylphenoxy)phenyl]imino-7-methyl-1H-indol-2-one

5-bromo-3-[4-(4-tert-butylphenoxy)phenyl]imino-7-methyl-1H-indol-2-one (PubChem CID 135559714) has the molecular formula C25H23BrN2O2 and a molecular weight of 463.38 g/mol. Its IUPAC name is 5-bromo-3-[4-(4-tert-butylphenoxy)phenyl]imino-7-methyl-1H-indol-2-one.

Molecular Properties

Compound Name5-bromo-3-[4-(4-tert-butylphenoxy)phenyl]imino-7-methyl-1H-indol-2-one
PubChem CID135559714
Molecular FormulaC25H23BrN2O2
Molecular Weight463.38 g/mol
Exact Mass462.09
IUPAC Name5-bromo-3-[4-(4-tert-butylphenoxy)phenyl]imino-7-methyl-1H-indol-2-one
SMILESCc1cc(Br)cc2c1NC(=O)/C2=N\c1ccc(Oc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C25H23BrN2O2/c1-15-13-17(26)14-21-22(15)28-24(29)23(21)27-18-7-11-20(12-8-18)30-19-9-5-16(6-10-19)25(2,3)4/h5-14H,1-4H3,(H,27,28,29)
InChIKeyOKSSSVCHKLAMCB-UHFFFAOYSA-N
XLogP6.92
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.38
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[4-(4-tert-butylphenoxy)phenyl]imino-7-methyl-1H-indol-2-one?
The IUPAC name of 5-bromo-3-[4-(4-tert-butylphenoxy)phenyl]imino-7-methyl-1H-indol-2-one (CID 135559714) is 5-bromo-3-[4-(4-tert-butylphenoxy)phenyl]imino-7-methyl-1H-indol-2-one.
What is the SMILES notation for 5-bromo-3-[4-(4-tert-butylphenoxy)phenyl]imino-7-methyl-1H-indol-2-one?
The canonical SMILES for 5-bromo-3-[4-(4-tert-butylphenoxy)phenyl]imino-7-methyl-1H-indol-2-one is Cc1cc(Br)cc2c1NC(=O)/C2=N\c1ccc(Oc2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 5-bromo-3-[4-(4-tert-butylphenoxy)phenyl]imino-7-methyl-1H-indol-2-one?
The InChIKey is OKSSSVCHKLAMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN2O2/c1-15-13-17(26)14-21-22(15)28-24(29)23(21)27-18-7-11-20(12-8-18)30-19-9-5-16(6-10-19)25(2,3)4/h5-14H,1-4H3,(H,27,28,29).
What are the key properties of 5-bromo-3-[4-(4-tert-butylphenoxy)phenyl]imino-7-methyl-1H-indol-2-one?
5-bromo-3-[4-(4-tert-butylphenoxy)phenyl]imino-7-methyl-1H-indol-2-one has a molecular weight of 463.38 g/mol, XLogP of 6.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[4-(4-tert-butylphenoxy)phenyl]imino-7-methyl-1H-indol-2-one is sourced from PubChem (CID 135559714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).