5-bromo-3-hydroxy-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]-1H-indol-2-one

C20H20BrNO3 — CID 2938310

IUPAC5-bromo-3-hydroxy-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]-1H-indol-2-one
SMILESCc1ccc(C(C)C)cc1C(=O)CC1(O)C(=O)Nc2ccc(Br)cc21
InChIInChI=1S/C20H20BrNO3/c1-11(2)13-5-4-12(3)15(8-13)18(23)10-20(25)16-9-14(21)6-7-17(16)22-19(20)24/h4-9,11,25H,10H2,1-3H3,(H,22,24)
InChIKeyFBUZJVNIMJKTSG-UHFFFAOYSA-N
MW402.29 g/mol
LogP4.29
Rot. Bonds4

About 5-bromo-3-hydroxy-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]-1H-indol-2-one

5-bromo-3-hydroxy-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]-1H-indol-2-one (PubChem CID 2938310) has the molecular formula C20H20BrNO3 and a molecular weight of 402.29 g/mol. Its IUPAC name is 5-bromo-3-hydroxy-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]-1H-indol-2-one.

Molecular Properties

Compound Name5-bromo-3-hydroxy-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]-1H-indol-2-one
PubChem CID2938310
Molecular FormulaC20H20BrNO3
Molecular Weight402.29 g/mol
Exact Mass401.06
IUPAC Name5-bromo-3-hydroxy-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]-1H-indol-2-one
SMILESCc1ccc(C(C)C)cc1C(=O)CC1(O)C(=O)Nc2ccc(Br)cc21
InChIInChI=1S/C20H20BrNO3/c1-11(2)13-5-4-12(3)15(8-13)18(23)10-20(25)16-9-14(21)6-7-17(16)22-19(20)24/h4-9,11,25H,10H2,1-3H3,(H,22,24)
InChIKeyFBUZJVNIMJKTSG-UHFFFAOYSA-N
XLogP4.29
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-hydroxy-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]-1H-indol-2-one
CID 3152125
(3S)-5-bromo-3-hydroxy-1-methyl-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]indol-2-one
CID 7281227
5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
CID 2796418
(3S)-5-bromo-3-hydroxy-3-(2-oxopropyl)-1H-indol-2-one
CID 752249
(3R)-5-bromo-3-hydroxy-3-phenacyl-1H-indol-2-one
CID 785764
3-hydroxy-5-methyl-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-1H-indol-2-one
CID 3149315
(3R)-5-bromo-3-hydroxy-3-[2-(5-methylfuran-2-yl)-2-oxoethyl]-1H-indol-2-one
CID 1328583
(3R)-5-chloro-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
CID 957686
5-bromo-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
CID 2957423
(3S)-5-bromo-3-hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-1H-indol-2-one
CID 40944624
(3R)-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-5-methyl-1H-indol-2-one
CID 1320855
(3R)-5-bromo-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1H-indol-2-one
CID 6977392

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-hydroxy-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]-1H-indol-2-one?
The IUPAC name of 5-bromo-3-hydroxy-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]-1H-indol-2-one (CID 2938310) is 5-bromo-3-hydroxy-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]-1H-indol-2-one.
What is the SMILES notation for 5-bromo-3-hydroxy-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]-1H-indol-2-one?
The canonical SMILES for 5-bromo-3-hydroxy-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]-1H-indol-2-one is Cc1ccc(C(C)C)cc1C(=O)CC1(O)C(=O)Nc2ccc(Br)cc21.
What is the InChIKey of 5-bromo-3-hydroxy-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]-1H-indol-2-one?
The InChIKey is FBUZJVNIMJKTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO3/c1-11(2)13-5-4-12(3)15(8-13)18(23)10-20(25)16-9-14(21)6-7-17(16)22-19(20)24/h4-9,11,25H,10H2,1-3H3,(H,22,24).
What are the key properties of 5-bromo-3-hydroxy-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]-1H-indol-2-one?
5-bromo-3-hydroxy-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]-1H-indol-2-one has a molecular weight of 402.29 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-hydroxy-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]-1H-indol-2-one is sourced from PubChem (CID 2938310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).