5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one

C25H22BrNO3 — CID 15991221

IUPAC5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
SMILESCc1ccc(C(=O)CC2(O)C(=O)N(CCc3ccccc3)c3ccc(Br)cc32)cc1
InChIInChI=1S/C25H22BrNO3/c1-17-7-9-19(10-8-17)23(28)16-25(30)21-15-20(26)11-12-22(21)27(24(25)29)14-13-18-5-3-2-4-6-18/h2-12,15,30H,13-14,16H2,1H3
InChIKeyHOPARBLDZYOWQJ-UHFFFAOYSA-N
MW464.36 g/mol
LogP4.81
Rot. Bonds6

About 5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one

5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one (PubChem CID 15991221) has the molecular formula C25H22BrNO3 and a molecular weight of 464.36 g/mol. Its IUPAC name is 5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one.

Molecular Properties

Compound Name5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
PubChem CID15991221
Molecular FormulaC25H22BrNO3
Molecular Weight464.36 g/mol
Exact Mass463.08
IUPAC Name5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
SMILESCc1ccc(C(=O)CC2(O)C(=O)N(CCc3ccccc3)c3ccc(Br)cc32)cc1
InChIInChI=1S/C25H22BrNO3/c1-17-7-9-19(10-8-17)23(28)16-25(30)21-15-20(26)11-12-22(21)27(24(25)29)14-13-18-5-3-2-4-6-18/h2-12,15,30H,13-14,16H2,1H3
InChIKeyHOPARBLDZYOWQJ-UHFFFAOYSA-N
XLogP4.81
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.36
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one?
The IUPAC name of 5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one (CID 15991221) is 5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one.
What is the SMILES notation for 5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one?
The canonical SMILES for 5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one is Cc1ccc(C(=O)CC2(O)C(=O)N(CCc3ccccc3)c3ccc(Br)cc32)cc1.
What is the InChIKey of 5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one?
The InChIKey is HOPARBLDZYOWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrNO3/c1-17-7-9-19(10-8-17)23(28)16-25(30)21-15-20(26)11-12-22(21)27(24(25)29)14-13-18-5-3-2-4-6-18/h2-12,15,30H,13-14,16H2,1H3.
What are the key properties of 5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one?
5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one has a molecular weight of 464.36 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one is sourced from PubChem (CID 15991221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).