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

C19H16BrNO5 — CID 2937814

IUPACmethyl 2-[3-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate
SMILESCOC(=O)CN1C(=O)C(O)(CC(=O)c2cccc(Br)c2)c2ccccc21
InChIInChI=1S/C19H16BrNO5/c1-26-17(23)11-21-15-8-3-2-7-14(15)19(25,18(21)24)10-16(22)12-5-4-6-13(20)9-12/h2-9,25H,10-11H2,1H3
InChIKeyROYMYDQWQFQIGW-UHFFFAOYSA-N
MW418.24 g/mol
LogP2.43
Rot. Bonds5

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

methyl 2-[3-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate (PubChem CID 2937814) has the molecular formula C19H16BrNO5 and a molecular weight of 418.24 g/mol. Its IUPAC name is methyl 2-[3-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate
PubChem CID2937814
Molecular FormulaC19H16BrNO5
Molecular Weight418.24 g/mol
Exact Mass417.02
IUPAC Namemethyl 2-[3-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate
SMILESCOC(=O)CN1C(=O)C(O)(CC(=O)c2cccc(Br)c2)c2ccccc21
InChIInChI=1S/C19H16BrNO5/c1-26-17(23)11-21-15-8-3-2-7-14(15)19(25,18(21)24)10-16(22)12-5-4-6-13(20)9-12/h2-9,25H,10-11H2,1H3
InChIKeyROYMYDQWQFQIGW-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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate?
The IUPAC name of methyl 2-[3-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate (CID 2937814) is methyl 2-[3-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate?
The canonical SMILES for methyl 2-[3-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate is COC(=O)CN1C(=O)C(O)(CC(=O)c2cccc(Br)c2)c2ccccc21.
What is the InChIKey of methyl 2-[3-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate?
The InChIKey is ROYMYDQWQFQIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO5/c1-26-17(23)11-21-15-8-3-2-7-14(15)19(25,18(21)24)10-16(22)12-5-4-6-13(20)9-12/h2-9,25H,10-11H2,1H3.
What are the key properties of methyl 2-[3-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate?
methyl 2-[3-[2-(3-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-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate is sourced from PubChem (CID 2937814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).