5-bromo-3,3-bis(4-hydroxy-3-methylphenyl)-1-methylindol-2-one

C23H20BrNO3 — CID 2895629

IUPAC5-bromo-3,3-bis(4-hydroxy-3-methylphenyl)-1-methylindol-2-one
SMILESCc1cc(C2(c3ccc(O)c(C)c3)C(=O)N(C)c3ccc(Br)cc32)ccc1O
InChIInChI=1S/C23H20BrNO3/c1-13-10-15(4-8-20(13)26)23(16-5-9-21(27)14(2)11-16)18-12-17(24)6-7-19(18)25(3)22(23)28/h4-12,26-27H,1-3H3
InChIKeyRZBNTWCMPCLIHW-UHFFFAOYSA-N
MW438.32 g/mol
LogP4.79
Rot. Bonds2

About 5-bromo-3,3-bis(4-hydroxy-3-methylphenyl)-1-methylindol-2-one

5-bromo-3,3-bis(4-hydroxy-3-methylphenyl)-1-methylindol-2-one (PubChem CID 2895629) has the molecular formula C23H20BrNO3 and a molecular weight of 438.32 g/mol. Its IUPAC name is 5-bromo-3,3-bis(4-hydroxy-3-methylphenyl)-1-methylindol-2-one.

Molecular Properties

Compound Name5-bromo-3,3-bis(4-hydroxy-3-methylphenyl)-1-methylindol-2-one
PubChem CID2895629
Molecular FormulaC23H20BrNO3
Molecular Weight438.32 g/mol
Exact Mass437.06
IUPAC Name5-bromo-3,3-bis(4-hydroxy-3-methylphenyl)-1-methylindol-2-one
SMILESCc1cc(C2(c3ccc(O)c(C)c3)C(=O)N(C)c3ccc(Br)cc32)ccc1O
InChIInChI=1S/C23H20BrNO3/c1-13-10-15(4-8-20(13)26)23(16-5-9-21(27)14(2)11-16)18-12-17(24)6-7-19(18)25(3)22(23)28/h4-12,26-27H,1-3H3
InChIKeyRZBNTWCMPCLIHW-UHFFFAOYSA-N
XLogP4.79
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.32
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2H-Indol-2-one, 1,3-dihydro-3,3-bis(4-hydroxy-3-methylphenyl)-
CID 162076
1-ethyl-3,3-bis(4-hydroxyphenyl)-1,3-dihydro-2H-indol-2-one
CID 2895148
5-bromo-3,3-bis(4-hydroxyphenyl)-1,3-dihydro-2H-indol-2-one
CID 2895076
3,3-bis(4-hydroxyphenyl)-7-methyl-1,3-dihydro-2H-indol-2-one
CID 3860640
3,3-bis(4-hydroxyphenyl)-5-methyl-1H-indol-2-one
CID 12218508
7-bromo-3,3-bis(4-hydroxyphenyl)-1H-indol-2-one
CID 44438751
7-ethyl-3,3-bis(4-hydroxyphenyl)-1H-indol-2-one
CID 44438757
6-bromo-3,3-bis(4-hydroxyphenyl)-7-methyl-1H-indol-2-one
CID 44438783
5-bromo-3,3-bis(4-hydroxyphenyl)-1,7-dimethyl-1,3-dihydro-2H-indol-2-one
CID 2895285
3,3-bis(4-hydroxyphenyl)-1,5-dimethyl-1,3-dihydro-2H-indol-2-one
CID 2895915
5-bromo-3,3-bis(4-hydroxy-3-methoxyphenyl)-1-methyl-1,3-dihydro-2H-indol-2-one
CID 2906737
3-(3-tert-butylphenyl)-3-(4-hydroxyphenyl)-1H-indol-2-one
CID 44298870

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3,3-bis(4-hydroxy-3-methylphenyl)-1-methylindol-2-one?
The IUPAC name of 5-bromo-3,3-bis(4-hydroxy-3-methylphenyl)-1-methylindol-2-one (CID 2895629) is 5-bromo-3,3-bis(4-hydroxy-3-methylphenyl)-1-methylindol-2-one.
What is the SMILES notation for 5-bromo-3,3-bis(4-hydroxy-3-methylphenyl)-1-methylindol-2-one?
The canonical SMILES for 5-bromo-3,3-bis(4-hydroxy-3-methylphenyl)-1-methylindol-2-one is Cc1cc(C2(c3ccc(O)c(C)c3)C(=O)N(C)c3ccc(Br)cc32)ccc1O.
What is the InChIKey of 5-bromo-3,3-bis(4-hydroxy-3-methylphenyl)-1-methylindol-2-one?
The InChIKey is RZBNTWCMPCLIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrNO3/c1-13-10-15(4-8-20(13)26)23(16-5-9-21(27)14(2)11-16)18-12-17(24)6-7-19(18)25(3)22(23)28/h4-12,26-27H,1-3H3.
What are the key properties of 5-bromo-3,3-bis(4-hydroxy-3-methylphenyl)-1-methylindol-2-one?
5-bromo-3,3-bis(4-hydroxy-3-methylphenyl)-1-methylindol-2-one has a molecular weight of 438.32 g/mol, XLogP of 4.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3,3-bis(4-hydroxy-3-methylphenyl)-1-methylindol-2-one is sourced from PubChem (CID 2895629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).