ethyl (2R)-2-[(3R)-3-[(4-bromophenyl)methyl]-2-oxo-1H-indol-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate

C20H17BrF3NO4 — CID 101450045

IUPACethyl (2R)-2-[(3R)-3-[(4-bromophenyl)methyl]-2-oxo-1H-indol-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)[C@@](O)(C(F)(F)F)[C@]1(Cc2ccc(Br)cc2)C(=O)Nc2ccccc21
InChIInChI=1S/C20H17BrF3NO4/c1-2-29-17(27)19(28,20(22,23)24)18(11-12-7-9-13(21)10-8-12)14-5-3-4-6-15(14)25-16(18)26/h3-10,28H,2,11H2,1H3,(H,25,26)/t18-,19-/m0/s1
InChIKeyKGZRVHQNOYBJBP-OALUTQOASA-N
MW472.26 g/mol
LogP3.74
Rot. Bonds5

About ethyl (2R)-2-[(3R)-3-[(4-bromophenyl)methyl]-2-oxo-1H-indol-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate

ethyl (2R)-2-[(3R)-3-[(4-bromophenyl)methyl]-2-oxo-1H-indol-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 101450045) has the molecular formula C20H17BrF3NO4 and a molecular weight of 472.26 g/mol. Its IUPAC name is ethyl (2R)-2-[(3R)-3-[(4-bromophenyl)methyl]-2-oxo-1H-indol-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[(3R)-3-[(4-bromophenyl)methyl]-2-oxo-1H-indol-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID101450045
Molecular FormulaC20H17BrF3NO4
Molecular Weight472.26 g/mol
Exact Mass471.03
IUPAC Nameethyl (2R)-2-[(3R)-3-[(4-bromophenyl)methyl]-2-oxo-1H-indol-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)[C@@](O)(C(F)(F)F)[C@]1(Cc2ccc(Br)cc2)C(=O)Nc2ccccc21
InChIInChI=1S/C20H17BrF3NO4/c1-2-29-17(27)19(28,20(22,23)24)18(11-12-7-9-13(21)10-8-12)14-5-3-4-6-15(14)25-16(18)26/h3-10,28H,2,11H2,1H3,(H,25,26)/t18-,19-/m0/s1
InChIKeyKGZRVHQNOYBJBP-OALUTQOASA-N
XLogP3.74
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.26
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(3R)-3-[(4-bromophenyl)methyl]-2-oxo-1H-indol-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of ethyl (2R)-2-[(3R)-3-[(4-bromophenyl)methyl]-2-oxo-1H-indol-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate (CID 101450045) is ethyl (2R)-2-[(3R)-3-[(4-bromophenyl)methyl]-2-oxo-1H-indol-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for ethyl (2R)-2-[(3R)-3-[(4-bromophenyl)methyl]-2-oxo-1H-indol-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for ethyl (2R)-2-[(3R)-3-[(4-bromophenyl)methyl]-2-oxo-1H-indol-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate is CCOC(=O)[C@@](O)(C(F)(F)F)[C@]1(Cc2ccc(Br)cc2)C(=O)Nc2ccccc21.
What is the InChIKey of ethyl (2R)-2-[(3R)-3-[(4-bromophenyl)methyl]-2-oxo-1H-indol-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is KGZRVHQNOYBJBP-OALUTQOASA-N. The full InChI is InChI=1S/C20H17BrF3NO4/c1-2-29-17(27)19(28,20(22,23)24)18(11-12-7-9-13(21)10-8-12)14-5-3-4-6-15(14)25-16(18)26/h3-10,28H,2,11H2,1H3,(H,25,26)/t18-,19-/m0/s1.
What are the key properties of ethyl (2R)-2-[(3R)-3-[(4-bromophenyl)methyl]-2-oxo-1H-indol-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate?
ethyl (2R)-2-[(3R)-3-[(4-bromophenyl)methyl]-2-oxo-1H-indol-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 472.26 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(3R)-3-[(4-bromophenyl)methyl]-2-oxo-1H-indol-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 101450045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).