(3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one

C18H16BrNO3 — CID 1330472

IUPAC(3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one
SMILESCCN1C(=O)[C@](O)(CC(=O)c2ccc(Br)cc2)c2ccccc21
InChIInChI=1S/C18H16BrNO3/c1-2-20-15-6-4-3-5-14(15)18(23,17(20)22)11-16(21)12-7-9-13(19)10-8-12/h3-10,23H,2,11H2,1H3/t18-/m0/s1
InChIKeyLJAMKGMFVJCKJT-SFHVURJKSA-N
MW374.23 g/mol
LogP3.28
Rot. Bonds4

About (3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one

(3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one (PubChem CID 1330472) has the molecular formula C18H16BrNO3 and a molecular weight of 374.23 g/mol. Its IUPAC name is (3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one.

Molecular Properties

Compound Name(3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one
PubChem CID1330472
Molecular FormulaC18H16BrNO3
Molecular Weight374.23 g/mol
Exact Mass373.03
IUPAC Name(3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one
SMILESCCN1C(=O)[C@](O)(CC(=O)c2ccc(Br)cc2)c2ccccc21
InChIInChI=1S/C18H16BrNO3/c1-2-20-15-6-4-3-5-14(15)18(23,17(20)22)11-16(21)12-7-9-13(19)10-8-12/h3-10,23H,2,11H2,1H3/t18-/m0/s1
InChIKeyLJAMKGMFVJCKJT-SFHVURJKSA-N
XLogP3.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one
CID 1330473
(3R)-1-ethyl-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one
CID 1162510
(3S)-1-ethyl-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one
CID 1322722
1-ethyl-3-hydroxy-3-(2-oxo-2-pyridin-4-ylethyl)indol-2-one
CID 4271426
methyl 2-[3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate
CID 5309462
3-[2-(4-ethoxyphenyl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one
CID 2914331
(3R)-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one
CID 1216208
(3R)-1-[(4-bromophenyl)methyl]-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 1425799
(3R)-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-1-(3-phenylpropyl)indol-2-one
CID 41339060
5-bromo-1-ethyl-3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 17077572
(3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-[(2,4-dimethylphenyl)methyl]-3-hydroxyindol-2-one
CID 40878389
(3S)-1-ethyl-3-hydroxy-3-(2-oxo-2-pyridin-3-ylethyl)indol-2-one
CID 957775

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one?
The IUPAC name of (3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one (CID 1330472) is (3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one.
What is the SMILES notation for (3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one?
The canonical SMILES for (3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one is CCN1C(=O)[C@](O)(CC(=O)c2ccc(Br)cc2)c2ccccc21.
What is the InChIKey of (3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one?
The InChIKey is LJAMKGMFVJCKJT-SFHVURJKSA-N. The full InChI is InChI=1S/C18H16BrNO3/c1-2-20-15-6-4-3-5-14(15)18(23,17(20)22)11-16(21)12-7-9-13(19)10-8-12/h3-10,23H,2,11H2,1H3/t18-/m0/s1.
What are the key properties of (3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one?
(3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one has a molecular weight of 374.23 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one is sourced from PubChem (CID 1330472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).