ethyl (2S)-2-[1-(3-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoate

C21H19ClFNO4 — CID 69487419

IUPACethyl (2S)-2-[1-(3-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoate
SMILESCCOC(=O)[C@@H](C)c1c(C)n(C(=O)c2cccc(Cl)c2)c2cc(F)c(O)cc12
InChIInChI=1S/C21H19ClFNO4/c1-4-28-21(27)11(2)19-12(3)24(17-10-16(23)18(25)9-15(17)19)20(26)13-6-5-7-14(22)8-13/h5-11,25H,4H2,1-3H3/t11-/m0/s1
InChIKeyAFERXJXZPLDTSU-NSHDSACASA-N
MW403.84 g/mol
LogP4.80
Rot. Bonds4

About ethyl (2S)-2-[1-(3-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoate

ethyl (2S)-2-[1-(3-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoate (PubChem CID 69487419) has the molecular formula C21H19ClFNO4 and a molecular weight of 403.84 g/mol. Its IUPAC name is ethyl (2S)-2-[1-(3-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[1-(3-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoate
PubChem CID69487419
Molecular FormulaC21H19ClFNO4
Molecular Weight403.84 g/mol
Exact Mass403.10
IUPAC Nameethyl (2S)-2-[1-(3-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoate
SMILESCCOC(=O)[C@@H](C)c1c(C)n(C(=O)c2cccc(Cl)c2)c2cc(F)c(O)cc12
InChIInChI=1S/C21H19ClFNO4/c1-4-28-21(27)11(2)19-12(3)24(17-10-16(23)18(25)9-15(17)19)20(26)13-6-5-7-14(22)8-13/h5-11,25H,4H2,1-3H3/t11-/m0/s1
InChIKeyAFERXJXZPLDTSU-NSHDSACASA-N
XLogP4.80
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.84
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[1-(3-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoate?
The IUPAC name of ethyl (2S)-2-[1-(3-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoate (CID 69487419) is ethyl (2S)-2-[1-(3-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoate.
What is the SMILES notation for ethyl (2S)-2-[1-(3-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoate?
The canonical SMILES for ethyl (2S)-2-[1-(3-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoate is CCOC(=O)[C@@H](C)c1c(C)n(C(=O)c2cccc(Cl)c2)c2cc(F)c(O)cc12.
What is the InChIKey of ethyl (2S)-2-[1-(3-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoate?
The InChIKey is AFERXJXZPLDTSU-NSHDSACASA-N. The full InChI is InChI=1S/C21H19ClFNO4/c1-4-28-21(27)11(2)19-12(3)24(17-10-16(23)18(25)9-15(17)19)20(26)13-6-5-7-14(22)8-13/h5-11,25H,4H2,1-3H3/t11-/m0/s1.
What are the key properties of ethyl (2S)-2-[1-(3-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoate?
ethyl (2S)-2-[1-(3-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoate has a molecular weight of 403.84 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[1-(3-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoate is sourced from PubChem (CID 69487419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).