ethyl (E)-4-(4-bromophenyl)-2-hydroxy-2-(5-methyl-2-oxo-1,3-dihydroindol-3-yl)but-3-enoate

C21H20BrNO4 — CID 132607619

IUPACethyl (E)-4-(4-bromophenyl)-2-hydroxy-2-(5-methyl-2-oxo-1,3-dihydroindol-3-yl)but-3-enoate
SMILESCCOC(=O)C(O)(/C=C/c1ccc(Br)cc1)C1C(=O)Nc2ccc(C)cc21
InChIInChI=1S/C21H20BrNO4/c1-3-27-20(25)21(26,11-10-14-5-7-15(22)8-6-14)18-16-12-13(2)4-9-17(16)23-19(18)24/h4-12,18,26H,3H2,1-2H3,(H,23,24)/b11-10+
InChIKeyRSSZOCVNVTUXDU-ZHACJKMWSA-N
MW430.30 g/mol
LogP3.80
Rot. Bonds5

About ethyl (E)-4-(4-bromophenyl)-2-hydroxy-2-(5-methyl-2-oxo-1,3-dihydroindol-3-yl)but-3-enoate

ethyl (E)-4-(4-bromophenyl)-2-hydroxy-2-(5-methyl-2-oxo-1,3-dihydroindol-3-yl)but-3-enoate (PubChem CID 132607619) has the molecular formula C21H20BrNO4 and a molecular weight of 430.30 g/mol. Its IUPAC name is ethyl (E)-4-(4-bromophenyl)-2-hydroxy-2-(5-methyl-2-oxo-1,3-dihydroindol-3-yl)but-3-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(4-bromophenyl)-2-hydroxy-2-(5-methyl-2-oxo-1,3-dihydroindol-3-yl)but-3-enoate
PubChem CID132607619
Molecular FormulaC21H20BrNO4
Molecular Weight430.30 g/mol
Exact Mass429.06
IUPAC Nameethyl (E)-4-(4-bromophenyl)-2-hydroxy-2-(5-methyl-2-oxo-1,3-dihydroindol-3-yl)but-3-enoate
SMILESCCOC(=O)C(O)(/C=C/c1ccc(Br)cc1)C1C(=O)Nc2ccc(C)cc21
InChIInChI=1S/C21H20BrNO4/c1-3-27-20(25)21(26,11-10-14-5-7-15(22)8-6-14)18-16-12-13(2)4-9-17(16)23-19(18)24/h4-12,18,26H,3H2,1-2H3,(H,23,24)/b11-10+
InChIKeyRSSZOCVNVTUXDU-ZHACJKMWSA-N
XLogP3.80
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.30
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(4-bromophenyl)-2-hydroxy-2-(5-methyl-2-oxo-1,3-dihydroindol-3-yl)but-3-enoate?
The IUPAC name of ethyl (E)-4-(4-bromophenyl)-2-hydroxy-2-(5-methyl-2-oxo-1,3-dihydroindol-3-yl)but-3-enoate (CID 132607619) is ethyl (E)-4-(4-bromophenyl)-2-hydroxy-2-(5-methyl-2-oxo-1,3-dihydroindol-3-yl)but-3-enoate.
What is the SMILES notation for ethyl (E)-4-(4-bromophenyl)-2-hydroxy-2-(5-methyl-2-oxo-1,3-dihydroindol-3-yl)but-3-enoate?
The canonical SMILES for ethyl (E)-4-(4-bromophenyl)-2-hydroxy-2-(5-methyl-2-oxo-1,3-dihydroindol-3-yl)but-3-enoate is CCOC(=O)C(O)(/C=C/c1ccc(Br)cc1)C1C(=O)Nc2ccc(C)cc21.
What is the InChIKey of ethyl (E)-4-(4-bromophenyl)-2-hydroxy-2-(5-methyl-2-oxo-1,3-dihydroindol-3-yl)but-3-enoate?
The InChIKey is RSSZOCVNVTUXDU-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H20BrNO4/c1-3-27-20(25)21(26,11-10-14-5-7-15(22)8-6-14)18-16-12-13(2)4-9-17(16)23-19(18)24/h4-12,18,26H,3H2,1-2H3,(H,23,24)/b11-10+.
What are the key properties of ethyl (E)-4-(4-bromophenyl)-2-hydroxy-2-(5-methyl-2-oxo-1,3-dihydroindol-3-yl)but-3-enoate?
ethyl (E)-4-(4-bromophenyl)-2-hydroxy-2-(5-methyl-2-oxo-1,3-dihydroindol-3-yl)but-3-enoate has a molecular weight of 430.30 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(4-bromophenyl)-2-hydroxy-2-(5-methyl-2-oxo-1,3-dihydroindol-3-yl)but-3-enoate is sourced from PubChem (CID 132607619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).