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

C17H13BrFNO3 — CID 7330831

IUPAC(3S)-4-bromo-3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxy-5-methyl-1H-indol-2-one
SMILESCc1ccc2c(c1Br)[C@@](O)(CC(=O)c1ccc(F)cc1)C(=O)N2
InChIInChI=1S/C17H13BrFNO3/c1-9-2-7-12-14(15(9)18)17(23,16(22)20-12)8-13(21)10-3-5-11(19)6-4-10/h2-7,23H,8H2,1H3,(H,20,22)/t17-/m0/s1
InChIKeyXDZFYLKAPCGVET-KRWDZBQOSA-N
MW378.20 g/mol
LogP3.31
Rot. Bonds3

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

(3S)-4-bromo-3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxy-5-methyl-1H-indol-2-one (PubChem CID 7330831) has the molecular formula C17H13BrFNO3 and a molecular weight of 378.20 g/mol. Its IUPAC name is (3S)-4-bromo-3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxy-5-methyl-1H-indol-2-one.

Molecular Properties

Compound Name(3S)-4-bromo-3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxy-5-methyl-1H-indol-2-one
PubChem CID7330831
Molecular FormulaC17H13BrFNO3
Molecular Weight378.20 g/mol
Exact Mass377.01
IUPAC Name(3S)-4-bromo-3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxy-5-methyl-1H-indol-2-one
SMILESCc1ccc2c(c1Br)[C@@](O)(CC(=O)c1ccc(F)cc1)C(=O)N2
InChIInChI=1S/C17H13BrFNO3/c1-9-2-7-12-14(15(9)18)17(23,16(22)20-12)8-13(21)10-3-5-11(19)6-4-10/h2-7,23H,8H2,1H3,(H,20,22)/t17-/m0/s1
InChIKeyXDZFYLKAPCGVET-KRWDZBQOSA-N
XLogP3.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.20
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-bromo-3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxy-5-methyl-1H-indol-2-one?
The IUPAC name of (3S)-4-bromo-3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxy-5-methyl-1H-indol-2-one (CID 7330831) is (3S)-4-bromo-3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxy-5-methyl-1H-indol-2-one.
What is the SMILES notation for (3S)-4-bromo-3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxy-5-methyl-1H-indol-2-one?
The canonical SMILES for (3S)-4-bromo-3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxy-5-methyl-1H-indol-2-one is Cc1ccc2c(c1Br)[C@@](O)(CC(=O)c1ccc(F)cc1)C(=O)N2.
What is the InChIKey of (3S)-4-bromo-3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxy-5-methyl-1H-indol-2-one?
The InChIKey is XDZFYLKAPCGVET-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H13BrFNO3/c1-9-2-7-12-14(15(9)18)17(23,16(22)20-12)8-13(21)10-3-5-11(19)6-4-10/h2-7,23H,8H2,1H3,(H,20,22)/t17-/m0/s1.
What are the key properties of (3S)-4-bromo-3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxy-5-methyl-1H-indol-2-one?
(3S)-4-bromo-3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxy-5-methyl-1H-indol-2-one has a molecular weight of 378.20 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-bromo-3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxy-5-methyl-1H-indol-2-one is sourced from PubChem (CID 7330831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).