ethyl (2R)-2-acetyloxy-2-[(3R)-3-[(4-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]acetate

C21H20ClNO5 — CID 56837652

IUPACethyl (2R)-2-acetyloxy-2-[(3R)-3-[(4-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]acetate
SMILESCCOC(=O)[C@H](OC(C)=O)[C@]1(Cc2ccc(Cl)cc2)C(=O)Nc2ccccc21
InChIInChI=1S/C21H20ClNO5/c1-3-27-19(25)18(28-13(2)24)21(12-14-8-10-15(22)11-9-14)16-6-4-5-7-17(16)23-20(21)26/h4-11,18H,3,12H2,1-2H3,(H,23,26)/t18-,21+/m0/s1
InChIKeyJVEWGFLRUYCNRQ-GHTZIAJQSA-N
MW401.85 g/mol
LogP3.27
Rot. Bonds6

About ethyl (2R)-2-acetyloxy-2-[(3R)-3-[(4-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]acetate

ethyl (2R)-2-acetyloxy-2-[(3R)-3-[(4-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]acetate (PubChem CID 56837652) has the molecular formula C21H20ClNO5 and a molecular weight of 401.85 g/mol. Its IUPAC name is ethyl (2R)-2-acetyloxy-2-[(3R)-3-[(4-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]acetate.

Molecular Properties

Compound Nameethyl (2R)-2-acetyloxy-2-[(3R)-3-[(4-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]acetate
PubChem CID56837652
Molecular FormulaC21H20ClNO5
Molecular Weight401.85 g/mol
Exact Mass401.10
IUPAC Nameethyl (2R)-2-acetyloxy-2-[(3R)-3-[(4-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]acetate
SMILESCCOC(=O)[C@H](OC(C)=O)[C@]1(Cc2ccc(Cl)cc2)C(=O)Nc2ccccc21
InChIInChI=1S/C21H20ClNO5/c1-3-27-19(25)18(28-13(2)24)21(12-14-8-10-15(22)11-9-14)16-6-4-5-7-17(16)23-20(21)26/h4-11,18H,3,12H2,1-2H3,(H,23,26)/t18-,21+/m0/s1
InChIKeyJVEWGFLRUYCNRQ-GHTZIAJQSA-N
XLogP3.27
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (2R)-2-acetyloxy-2-[(3R)-3-[(4-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]acetate with MolForge

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Related Compounds

ethane;ethyl 2-[3-(2-ethoxy-2-oxoethyl)-2-oxo-1H-indol-3-yl]acetate
CID 143412734
ethyl 3-fluoro-2-oxo-1H-indole-3-carboxylate
CID 11195429
4-(3-fluoro-2-oxo-1H-indol-3-yl)butyl acetate
CID 101031126
3-ethyl-3-propan-2-yl-1H-indol-2-one
CID 45094674
(3R)-3-[(4-chlorophenyl)methyl]-2-oxo-1,4-dihydroquinoline-3-carboxamide
CID 135029476
[(1'S,3R)-1'-(4-chlorophenyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl] acetate
CID 46900156
ethyl (4S)-4-benzyl-2,3-dioxo-1H-quinoline-4-carboxylate
CID 102347352
ethyl (2R)-2-bromo-3-(4-chlorophenyl)propanoate
CID 2313752
(3R)-3-benzyl-3-hydroxy-1H-indol-2-one
CID 139192718
CID 146949857
CID 146949857
3-methyl-3-[(4-methylphenyl)methyl]-1H-indol-2-one
CID 126469346
(3S)-3-[2-[5-(4-chlorophenyl)furan-2-yl]-2-oxoethyl]-3-hydroxy-1H-indol-2-one
CID 41368279

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-acetyloxy-2-[(3R)-3-[(4-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]acetate?
The IUPAC name of ethyl (2R)-2-acetyloxy-2-[(3R)-3-[(4-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]acetate (CID 56837652) is ethyl (2R)-2-acetyloxy-2-[(3R)-3-[(4-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]acetate.
What is the SMILES notation for ethyl (2R)-2-acetyloxy-2-[(3R)-3-[(4-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]acetate?
The canonical SMILES for ethyl (2R)-2-acetyloxy-2-[(3R)-3-[(4-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]acetate is CCOC(=O)[C@H](OC(C)=O)[C@]1(Cc2ccc(Cl)cc2)C(=O)Nc2ccccc21.
What is the InChIKey of ethyl (2R)-2-acetyloxy-2-[(3R)-3-[(4-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]acetate?
The InChIKey is JVEWGFLRUYCNRQ-GHTZIAJQSA-N. The full InChI is InChI=1S/C21H20ClNO5/c1-3-27-19(25)18(28-13(2)24)21(12-14-8-10-15(22)11-9-14)16-6-4-5-7-17(16)23-20(21)26/h4-11,18H,3,12H2,1-2H3,(H,23,26)/t18-,21+/m0/s1.
What are the key properties of ethyl (2R)-2-acetyloxy-2-[(3R)-3-[(4-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]acetate?
ethyl (2R)-2-acetyloxy-2-[(3R)-3-[(4-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]acetate has a molecular weight of 401.85 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-acetyloxy-2-[(3R)-3-[(4-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]acetate is sourced from PubChem (CID 56837652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).