(3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-methyl-3H-indol-2-one

C17H14BrNO2 — CID 821679

IUPAC(3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-methyl-3H-indol-2-one
SMILESCN1C(=O)[C@@H](CC(=O)c2ccc(Br)cc2)c2ccccc21
InChIInChI=1S/C17H14BrNO2/c1-19-15-5-3-2-4-13(15)14(17(19)21)10-16(20)11-6-8-12(18)9-7-11/h2-9,14H,10H2,1H3/t14-/m0/s1
InChIKeyPWCZHLQJUOJIGM-AWEZNQCLSA-N
MW344.21 g/mol
LogP3.78
Rot. Bonds3

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

(3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-methyl-3H-indol-2-one (PubChem CID 821679) has the molecular formula C17H14BrNO2 and a molecular weight of 344.21 g/mol. Its IUPAC name is (3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-methyl-3H-indol-2-one.

Molecular Properties

Compound Name(3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-methyl-3H-indol-2-one
PubChem CID821679
Molecular FormulaC17H14BrNO2
Molecular Weight344.21 g/mol
Exact Mass343.02
IUPAC Name(3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-methyl-3H-indol-2-one
SMILESCN1C(=O)[C@@H](CC(=O)c2ccc(Br)cc2)c2ccccc21
InChIInChI=1S/C17H14BrNO2/c1-19-15-5-3-2-4-13(15)14(17(19)21)10-16(20)11-6-8-12(18)9-7-11/h2-9,14H,10H2,1H3/t14-/m0/s1
InChIKeyPWCZHLQJUOJIGM-AWEZNQCLSA-N
XLogP3.78
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-methyl-3H-indol-2-one?
The IUPAC name of (3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-methyl-3H-indol-2-one (CID 821679) is (3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-methyl-3H-indol-2-one.
What is the SMILES notation for (3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-methyl-3H-indol-2-one?
The canonical SMILES for (3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-methyl-3H-indol-2-one is CN1C(=O)[C@@H](CC(=O)c2ccc(Br)cc2)c2ccccc21.
What is the InChIKey of (3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-methyl-3H-indol-2-one?
The InChIKey is PWCZHLQJUOJIGM-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H14BrNO2/c1-19-15-5-3-2-4-13(15)14(17(19)21)10-16(20)11-6-8-12(18)9-7-11/h2-9,14H,10H2,1H3/t14-/m0/s1.
What are the key properties of (3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-methyl-3H-indol-2-one?
(3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-methyl-3H-indol-2-one has a molecular weight of 344.21 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-methyl-3H-indol-2-one is sourced from PubChem (CID 821679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).