[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(1H-indol-3-yl)propanoate

C21H18ClF3N2O3 — CID 4884826

IUPAC[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(1H-indol-3-yl)propanoate
SMILESCC(OC(=O)CCc1c[nH]c2ccccc12)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C21H18ClF3N2O3/c1-12(20(29)27-18-10-14(21(23,24)25)7-8-16(18)22)30-19(28)9-6-13-11-26-17-5-3-2-4-15(13)17/h2-5,7-8,10-12,26H,6,9H2,1H3,(H,27,29)
InChIKeyQNLFARYQHKYEEQ-UHFFFAOYSA-N
MW438.83 g/mol
LogP5.34
Rot. Bonds6

About [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(1H-indol-3-yl)propanoate

[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(1H-indol-3-yl)propanoate (PubChem CID 4884826) has the molecular formula C21H18ClF3N2O3 and a molecular weight of 438.83 g/mol. Its IUPAC name is [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(1H-indol-3-yl)propanoate
PubChem CID4884826
Molecular FormulaC21H18ClF3N2O3
Molecular Weight438.83 g/mol
Exact Mass438.10
IUPAC Name[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(1H-indol-3-yl)propanoate
SMILESCC(OC(=O)CCc1c[nH]c2ccccc12)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C21H18ClF3N2O3/c1-12(20(29)27-18-10-14(21(23,24)25)7-8-16(18)22)30-19(28)9-6-13-11-26-17-5-3-2-4-15(13)17/h2-5,7-8,10-12,26H,6,9H2,1H3,(H,27,29)
InChIKeyQNLFARYQHKYEEQ-UHFFFAOYSA-N
XLogP5.34
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.83
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-phenylpropanoate
CID 7654429
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(1H-indol-3-yl)acetate
CID 7960233
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-(1H-indol-3-yl)propanoate
CID 55418939
[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 40855379
[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-acetamidopropanoate
CID 42898379
[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 16519889
[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 41166656
[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-phenoxyacetate
CID 7696603
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 4-(1H-indol-3-yl)butanoate
CID 7659203
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(1H-indol-3-yl)propanoate
CID 8942689
[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
CID 7767659
[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-(1H-indol-3-yl)propanoate
CID 45353849

Frequently Asked Questions

What is the IUPAC name of [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(1H-indol-3-yl)propanoate?
The IUPAC name of [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(1H-indol-3-yl)propanoate (CID 4884826) is [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(1H-indol-3-yl)propanoate?
The canonical SMILES for [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(1H-indol-3-yl)propanoate is CC(OC(=O)CCc1c[nH]c2ccccc12)C(=O)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(1H-indol-3-yl)propanoate?
The InChIKey is QNLFARYQHKYEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N2O3/c1-12(20(29)27-18-10-14(21(23,24)25)7-8-16(18)22)30-19(28)9-6-13-11-26-17-5-3-2-4-15(13)17/h2-5,7-8,10-12,26H,6,9H2,1H3,(H,27,29).
What are the key properties of [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(1H-indol-3-yl)propanoate?
[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(1H-indol-3-yl)propanoate has a molecular weight of 438.83 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 4884826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).