1-(2-bromoethyl)-3,3-bis(5-tert-butyl-2-hydroxyphenyl)indol-2-one

C30H34BrNO3 — CID 90089270

IUPAC1-(2-bromoethyl)-3,3-bis(5-tert-butyl-2-hydroxyphenyl)indol-2-one
SMILESCC(C)(C)c1ccc(O)c(C2(c3cc(C(C)(C)C)ccc3O)C(=O)N(CCBr)c3ccccc32)c1
InChIInChI=1S/C30H34BrNO3/c1-28(2,3)19-11-13-25(33)22(17-19)30(23-18-20(29(4,5)6)12-14-26(23)34)21-9-7-8-10-24(21)32(16-15-31)27(30)35/h7-14,17-18,33-34H,15-16H2,1-6H3
InChIKeyJYGLGDLXPXNUGI-UHFFFAOYSA-N
MW536.51 g/mol
LogP6.77
Rot. Bonds4

About 1-(2-bromoethyl)-3,3-bis(5-tert-butyl-2-hydroxyphenyl)indol-2-one

1-(2-bromoethyl)-3,3-bis(5-tert-butyl-2-hydroxyphenyl)indol-2-one (PubChem CID 90089270) has the molecular formula C30H34BrNO3 and a molecular weight of 536.51 g/mol. Its IUPAC name is 1-(2-bromoethyl)-3,3-bis(5-tert-butyl-2-hydroxyphenyl)indol-2-one.

Molecular Properties

Compound Name1-(2-bromoethyl)-3,3-bis(5-tert-butyl-2-hydroxyphenyl)indol-2-one
PubChem CID90089270
Molecular FormulaC30H34BrNO3
Molecular Weight536.51 g/mol
Exact Mass535.17
IUPAC Name1-(2-bromoethyl)-3,3-bis(5-tert-butyl-2-hydroxyphenyl)indol-2-one
SMILESCC(C)(C)c1ccc(O)c(C2(c3cc(C(C)(C)C)ccc3O)C(=O)N(CCBr)c3ccccc32)c1
InChIInChI=1S/C30H34BrNO3/c1-28(2,3)19-11-13-25(33)22(17-19)30(23-18-20(29(4,5)6)12-14-26(23)34)21-9-7-8-10-24(21)32(16-15-31)27(30)35/h7-14,17-18,33-34H,15-16H2,1-6H3
InChIKeyJYGLGDLXPXNUGI-UHFFFAOYSA-N
XLogP6.77
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.51
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-3,3-bis(5-tert-butyl-2-hydroxyphenyl)indol-2-one?
The IUPAC name of 1-(2-bromoethyl)-3,3-bis(5-tert-butyl-2-hydroxyphenyl)indol-2-one (CID 90089270) is 1-(2-bromoethyl)-3,3-bis(5-tert-butyl-2-hydroxyphenyl)indol-2-one.
What is the SMILES notation for 1-(2-bromoethyl)-3,3-bis(5-tert-butyl-2-hydroxyphenyl)indol-2-one?
The canonical SMILES for 1-(2-bromoethyl)-3,3-bis(5-tert-butyl-2-hydroxyphenyl)indol-2-one is CC(C)(C)c1ccc(O)c(C2(c3cc(C(C)(C)C)ccc3O)C(=O)N(CCBr)c3ccccc32)c1.
What is the InChIKey of 1-(2-bromoethyl)-3,3-bis(5-tert-butyl-2-hydroxyphenyl)indol-2-one?
The InChIKey is JYGLGDLXPXNUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34BrNO3/c1-28(2,3)19-11-13-25(33)22(17-19)30(23-18-20(29(4,5)6)12-14-26(23)34)21-9-7-8-10-24(21)32(16-15-31)27(30)35/h7-14,17-18,33-34H,15-16H2,1-6H3.
What are the key properties of 1-(2-bromoethyl)-3,3-bis(5-tert-butyl-2-hydroxyphenyl)indol-2-one?
1-(2-bromoethyl)-3,3-bis(5-tert-butyl-2-hydroxyphenyl)indol-2-one has a molecular weight of 536.51 g/mol, XLogP of 6.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-3,3-bis(5-tert-butyl-2-hydroxyphenyl)indol-2-one is sourced from PubChem (CID 90089270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).