1-(5-chloro-1H-indol-3-yl)-2-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]ethanone

C21H18ClF3N2O2 — CID 143089634

IUPAC1-(5-chloro-1H-indol-3-yl)-2-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]ethanone
SMILESO=C(CN1CCC(Oc2ccc(C(F)(F)F)cc2)C1)c1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C21H18ClF3N2O2/c22-14-3-6-19-17(9-14)18(10-26-19)20(28)12-27-8-7-16(11-27)29-15-4-1-13(2-5-15)21(23,24)25/h1-6,9-10,16,26H,7-8,11-12H2
InChIKeyKDKQYGQHQQWQRA-UHFFFAOYSA-N
MW422.83 g/mol
LogP5.18
Rot. Bonds5

About 1-(5-chloro-1H-indol-3-yl)-2-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]ethanone

1-(5-chloro-1H-indol-3-yl)-2-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]ethanone (PubChem CID 143089634) has the molecular formula C21H18ClF3N2O2 and a molecular weight of 422.83 g/mol. Its IUPAC name is 1-(5-chloro-1H-indol-3-yl)-2-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-(5-chloro-1H-indol-3-yl)-2-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]ethanone
PubChem CID143089634
Molecular FormulaC21H18ClF3N2O2
Molecular Weight422.83 g/mol
Exact Mass422.10
IUPAC Name1-(5-chloro-1H-indol-3-yl)-2-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]ethanone
SMILESO=C(CN1CCC(Oc2ccc(C(F)(F)F)cc2)C1)c1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C21H18ClF3N2O2/c22-14-3-6-19-17(9-14)18(10-26-19)20(28)12-27-8-7-16(11-27)29-15-4-1-13(2-5-15)21(23,24)25/h1-6,9-10,16,26H,7-8,11-12H2
InChIKeyKDKQYGQHQQWQRA-UHFFFAOYSA-N
XLogP5.18
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.83
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(5-chloro-1H-indol-3-yl)-2-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]ethanone with MolForge

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Related Compounds

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3-(Trifluoroacetyl)-4-[2-(benzylamino)ethoxy]-7-chloro-1H-indole
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2-(5-chloro-1H-indol-3-yl)-N-(4-methoxyphenyl)-2-oxoacetamide
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3-(1-(2-(5-chlorobenzofuran-3-yl)ethyl)-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
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Benzamide, N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-
CID 71449489
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{1-[2-(4-chlorophenoxy)ethyl]-1H-indol-3-yl}(cyclohexyl)methanone
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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1H-indol-3-yl)-2-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-(5-chloro-1H-indol-3-yl)-2-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]ethanone (CID 143089634) is 1-(5-chloro-1H-indol-3-yl)-2-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-(5-chloro-1H-indol-3-yl)-2-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-(5-chloro-1H-indol-3-yl)-2-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]ethanone is O=C(CN1CCC(Oc2ccc(C(F)(F)F)cc2)C1)c1c[nH]c2ccc(Cl)cc12.
What is the InChIKey of 1-(5-chloro-1H-indol-3-yl)-2-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]ethanone?
The InChIKey is KDKQYGQHQQWQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N2O2/c22-14-3-6-19-17(9-14)18(10-26-19)20(28)12-27-8-7-16(11-27)29-15-4-1-13(2-5-15)21(23,24)25/h1-6,9-10,16,26H,7-8,11-12H2.
What are the key properties of 1-(5-chloro-1H-indol-3-yl)-2-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]ethanone?
1-(5-chloro-1H-indol-3-yl)-2-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]ethanone has a molecular weight of 422.83 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1H-indol-3-yl)-2-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 143089634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).