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

C17H14BrNO3 — CID 2802986

IUPAC5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1H-indol-2-one
SMILESCc1ccc(C(=O)CC2(O)C(=O)Nc3ccc(Br)cc32)cc1
InChIInChI=1S/C17H14BrNO3/c1-10-2-4-11(5-3-10)15(20)9-17(22)13-8-12(18)6-7-14(13)19-16(17)21/h2-8,22H,9H2,1H3,(H,19,21)
InChIKeyYBOAOMCVNXONBZ-UHFFFAOYSA-N
MW360.21 g/mol
LogP3.17
Rot. Bonds3

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

5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1H-indol-2-one (PubChem CID 2802986) has the molecular formula C17H14BrNO3 and a molecular weight of 360.21 g/mol. Its IUPAC name is 5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1H-indol-2-one.

Molecular Properties

Compound Name5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1H-indol-2-one
PubChem CID2802986
Molecular FormulaC17H14BrNO3
Molecular Weight360.21 g/mol
Exact Mass359.02
IUPAC Name5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1H-indol-2-one
SMILESCc1ccc(C(=O)CC2(O)C(=O)Nc3ccc(Br)cc32)cc1
InChIInChI=1S/C17H14BrNO3/c1-10-2-4-11(5-3-10)15(20)9-17(22)13-8-12(18)6-7-14(13)19-16(17)21/h2-8,22H,9H2,1H3,(H,19,21)
InChIKeyYBOAOMCVNXONBZ-UHFFFAOYSA-N
XLogP3.17
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 53.17
H-Bond Donors ≤ 52
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]-1H-indol-2-one?
The IUPAC name of 5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1H-indol-2-one (CID 2802986) is 5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1H-indol-2-one.
What is the SMILES notation for 5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1H-indol-2-one?
The canonical SMILES for 5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1H-indol-2-one is Cc1ccc(C(=O)CC2(O)C(=O)Nc3ccc(Br)cc32)cc1.
What is the InChIKey of 5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1H-indol-2-one?
The InChIKey is YBOAOMCVNXONBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO3/c1-10-2-4-11(5-3-10)15(20)9-17(22)13-8-12(18)6-7-14(13)19-16(17)21/h2-8,22H,9H2,1H3,(H,19,21).
What are the key properties of 5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1H-indol-2-one?
5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1H-indol-2-one has a molecular weight of 360.21 g/mol, XLogP of 3.17, 3 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-(4-methylphenyl)-2-oxoethyl]-1H-indol-2-one is sourced from PubChem (CID 2802986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).