3-[2-(4-bromophenyl)-2-oxoethyl]-4-chloro-3-hydroxy-7-methyl-1H-indol-2-one

C17H13BrClNO3 — CID 2938766

IUPAC3-[2-(4-bromophenyl)-2-oxoethyl]-4-chloro-3-hydroxy-7-methyl-1H-indol-2-one
SMILESCc1ccc(Cl)c2c1NC(=O)C2(O)CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H13BrClNO3/c1-9-2-7-12(19)14-15(9)20-16(22)17(14,23)8-13(21)10-3-5-11(18)6-4-10/h2-7,23H,8H2,1H3,(H,20,22)
InChIKeyBLJCAQMCELSKMR-UHFFFAOYSA-N
MW394.65 g/mol
LogP3.82
Rot. Bonds3

About 3-[2-(4-bromophenyl)-2-oxoethyl]-4-chloro-3-hydroxy-7-methyl-1H-indol-2-one

3-[2-(4-bromophenyl)-2-oxoethyl]-4-chloro-3-hydroxy-7-methyl-1H-indol-2-one (PubChem CID 2938766) has the molecular formula C17H13BrClNO3 and a molecular weight of 394.65 g/mol. Its IUPAC name is 3-[2-(4-bromophenyl)-2-oxoethyl]-4-chloro-3-hydroxy-7-methyl-1H-indol-2-one.

Molecular Properties

Compound Name3-[2-(4-bromophenyl)-2-oxoethyl]-4-chloro-3-hydroxy-7-methyl-1H-indol-2-one
PubChem CID2938766
Molecular FormulaC17H13BrClNO3
Molecular Weight394.65 g/mol
Exact Mass392.98
IUPAC Name3-[2-(4-bromophenyl)-2-oxoethyl]-4-chloro-3-hydroxy-7-methyl-1H-indol-2-one
SMILESCc1ccc(Cl)c2c1NC(=O)C2(O)CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H13BrClNO3/c1-9-2-7-12(19)14-15(9)20-16(22)17(14,23)8-13(21)10-3-5-11(18)6-4-10/h2-7,23H,8H2,1H3,(H,20,22)
InChIKeyBLJCAQMCELSKMR-UHFFFAOYSA-N
XLogP3.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.65
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenyl)-2-oxoethyl]-4-chloro-3-hydroxy-7-methyl-1H-indol-2-one?
The IUPAC name of 3-[2-(4-bromophenyl)-2-oxoethyl]-4-chloro-3-hydroxy-7-methyl-1H-indol-2-one (CID 2938766) is 3-[2-(4-bromophenyl)-2-oxoethyl]-4-chloro-3-hydroxy-7-methyl-1H-indol-2-one.
What is the SMILES notation for 3-[2-(4-bromophenyl)-2-oxoethyl]-4-chloro-3-hydroxy-7-methyl-1H-indol-2-one?
The canonical SMILES for 3-[2-(4-bromophenyl)-2-oxoethyl]-4-chloro-3-hydroxy-7-methyl-1H-indol-2-one is Cc1ccc(Cl)c2c1NC(=O)C2(O)CC(=O)c1ccc(Br)cc1.
What is the InChIKey of 3-[2-(4-bromophenyl)-2-oxoethyl]-4-chloro-3-hydroxy-7-methyl-1H-indol-2-one?
The InChIKey is BLJCAQMCELSKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClNO3/c1-9-2-7-12(19)14-15(9)20-16(22)17(14,23)8-13(21)10-3-5-11(18)6-4-10/h2-7,23H,8H2,1H3,(H,20,22).
What are the key properties of 3-[2-(4-bromophenyl)-2-oxoethyl]-4-chloro-3-hydroxy-7-methyl-1H-indol-2-one?
3-[2-(4-bromophenyl)-2-oxoethyl]-4-chloro-3-hydroxy-7-methyl-1H-indol-2-one has a molecular weight of 394.65 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenyl)-2-oxoethyl]-4-chloro-3-hydroxy-7-methyl-1H-indol-2-one is sourced from PubChem (CID 2938766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).