methyl 2-[3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate

C19H16BrNO5 — CID 5309462

IUPACmethyl 2-[3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate
SMILESCOC(=O)CN1C(=O)C(O)(CC(=O)c2ccc(Br)cc2)c2ccccc21
InChIInChI=1S/C19H16BrNO5/c1-26-17(23)11-21-15-5-3-2-4-14(15)19(25,18(21)24)10-16(22)12-6-8-13(20)9-7-12/h2-9,25H,10-11H2,1H3
InChIKeyBDHVYIYKWYEFKQ-UHFFFAOYSA-N
MW418.24 g/mol
LogP2.43
Rot. Bonds5

About methyl 2-[3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate

methyl 2-[3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate (PubChem CID 5309462) has the molecular formula C19H16BrNO5 and a molecular weight of 418.24 g/mol. Its IUPAC name is methyl 2-[3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate
PubChem CID5309462
Molecular FormulaC19H16BrNO5
Molecular Weight418.24 g/mol
Exact Mass417.02
IUPAC Namemethyl 2-[3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate
SMILESCOC(=O)CN1C(=O)C(O)(CC(=O)c2ccc(Br)cc2)c2ccccc21
InChIInChI=1S/C19H16BrNO5/c1-26-17(23)11-21-15-5-3-2-4-14(15)19(25,18(21)24)10-16(22)12-6-8-13(20)9-7-12/h2-9,25H,10-11H2,1H3
InChIKeyBDHVYIYKWYEFKQ-UHFFFAOYSA-N
XLogP2.43
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.24
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(3S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate
CID 2189265
(3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one
CID 1330472
(3R)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one
CID 1330473
methyl 2-[5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-2-oxoindol-1-yl]acetate
CID 5309295
methyl 2-[(3S)-3-hydroxy-2-oxo-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-1-yl]acetate
CID 7281577
methyl 2-[(3S)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate
CID 1079356
(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
ethyl 2-[3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]-2-oxoindol-1-yl]acetate
CID 2930270
(3R)-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-1-(3-phenylpropyl)indol-2-one
CID 41339060
ethyl 2-[3-[2-[4-(dimethylamino)phenyl]-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate
CID 3147824
ethyl 2-[(3R)-3-hydroxy-2-oxo-3-(2-oxo-2-pyridin-4-ylethyl)indol-1-yl]acetate
CID 1320412

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate?
The IUPAC name of methyl 2-[3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate (CID 5309462) is methyl 2-[3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate?
The canonical SMILES for methyl 2-[3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate is COC(=O)CN1C(=O)C(O)(CC(=O)c2ccc(Br)cc2)c2ccccc21.
What is the InChIKey of methyl 2-[3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate?
The InChIKey is BDHVYIYKWYEFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO5/c1-26-17(23)11-21-15-5-3-2-4-14(15)19(25,18(21)24)10-16(22)12-6-8-13(20)9-7-12/h2-9,25H,10-11H2,1H3.
What are the key properties of methyl 2-[3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate?
methyl 2-[3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate has a molecular weight of 418.24 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate is sourced from PubChem (CID 5309462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).