ethyl 1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]indole-3-carboxylate

C23H20F3N3O4 — CID 122651049

IUPACethyl 1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]indole-3-carboxylate
SMILESCCOC(=O)c1cn(C[C@](C)(O)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)c2ccccc12
InChIInChI=1S/C23H20F3N3O4/c1-3-33-20(30)17-12-29(19-7-5-4-6-16(17)19)13-22(2,32)21(31)28-15-9-8-14(11-27)18(10-15)23(24,25)26/h4-10,12,32H,3,13H2,1-2H3,(H,28,31)/t22-/m0/s1
InChIKeyYKLDWRFVFUDXIL-QFIPXVFZSA-N
MW459.42 g/mol
LogP4.10
Rot. Bonds6

About ethyl 1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]indole-3-carboxylate

ethyl 1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]indole-3-carboxylate (PubChem CID 122651049) has the molecular formula C23H20F3N3O4 and a molecular weight of 459.42 g/mol. Its IUPAC name is ethyl 1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]indole-3-carboxylate
PubChem CID122651049
Molecular FormulaC23H20F3N3O4
Molecular Weight459.42 g/mol
Exact Mass459.14
IUPAC Nameethyl 1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]indole-3-carboxylate
SMILESCCOC(=O)c1cn(C[C@](C)(O)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)c2ccccc12
InChIInChI=1S/C23H20F3N3O4/c1-3-33-20(30)17-12-29(19-7-5-4-6-16(17)19)13-22(2,32)21(31)28-15-9-8-14(11-27)18(10-15)23(24,25)26/h4-10,12,32H,3,13H2,1-2H3,(H,28,31)/t22-/m0/s1
InChIKeyYKLDWRFVFUDXIL-QFIPXVFZSA-N
XLogP4.10
TPSA104.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]indole-3-carboxylate?
The IUPAC name of ethyl 1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]indole-3-carboxylate (CID 122651049) is ethyl 1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]indole-3-carboxylate.
What is the SMILES notation for ethyl 1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]indole-3-carboxylate?
The canonical SMILES for ethyl 1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]indole-3-carboxylate is CCOC(=O)c1cn(C[C@](C)(O)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)c2ccccc12.
What is the InChIKey of ethyl 1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]indole-3-carboxylate?
The InChIKey is YKLDWRFVFUDXIL-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H20F3N3O4/c1-3-33-20(30)17-12-29(19-7-5-4-6-16(17)19)13-22(2,32)21(31)28-15-9-8-14(11-27)18(10-15)23(24,25)26/h4-10,12,32H,3,13H2,1-2H3,(H,28,31)/t22-/m0/s1.
What are the key properties of ethyl 1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]indole-3-carboxylate?
ethyl 1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]indole-3-carboxylate has a molecular weight of 459.42 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]indole-3-carboxylate is sourced from PubChem (CID 122651049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).