1-[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]-2,2,2-trifluoroethanone

C19H15ClF3NO2 — CID 2056645

IUPAC1-[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cn(CCCOc2ccccc2Cl)c2ccccc12)C(F)(F)F
InChIInChI=1S/C19H15ClF3NO2/c20-15-7-2-4-9-17(15)26-11-5-10-24-12-14(18(25)19(21,22)23)13-6-1-3-8-16(13)24/h1-4,6-9,12H,5,10-11H2
InChIKeyCYQLERYSULTQDU-UHFFFAOYSA-N
MW381.78 g/mol
LogP5.51
Rot. Bonds6

About 1-[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]-2,2,2-trifluoroethanone

1-[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]-2,2,2-trifluoroethanone (PubChem CID 2056645) has the molecular formula C19H15ClF3NO2 and a molecular weight of 381.78 g/mol. Its IUPAC name is 1-[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]-2,2,2-trifluoroethanone
PubChem CID2056645
Molecular FormulaC19H15ClF3NO2
Molecular Weight381.78 g/mol
Exact Mass381.07
IUPAC Name1-[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cn(CCCOc2ccccc2Cl)c2ccccc12)C(F)(F)F
InChIInChI=1S/C19H15ClF3NO2/c20-15-7-2-4-9-17(15)26-11-5-10-24-12-14(18(25)19(21,22)23)13-6-1-3-8-16(13)24/h1-4,6-9,12H,5,10-11H2
InChIKeyCYQLERYSULTQDU-UHFFFAOYSA-N
XLogP5.51
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.78
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl)(1-pentyl-1H-indol-3-yl)methanone
CID 56841530
Jwh 250
CID 44397540
Jwh 302
CID 11493740
2-(4-Methoxyphenyl)-1-(1-pentylindol-3-YL)ethanone
CID 44397641
1-[2-(4-Methoxyphenoxy)ethyl]-1H-indole-3-carbaldehyde
CID 589080
1-[1-(2-o-Tolyloxy-ethyl)-1H-indol-3-yl]-ethanone
CID 951675
2-(4-chlorophenoxy)-1-methyl-1H-indole-3-carbaldehyde
CID 2763801
1-[2-(2-methylphenoxy)ethyl]-1H-indole-3-carbaldehyde
CID 817595
1-[2-(4-methylphenoxy)ethyl]-1H-indole-3-carbaldehyde
CID 817597
1-{1-[2-(2,5-dimethylphenoxy)ethyl]-1H-indol-3-yl}ethanone
CID 951647
1-{1-[2-(2-Methoxy-phenoxy)-ethyl]-1H-indol-3-yl}-propan-1-one
CID 955252
1-{1-[2-(3-Methoxy-phenoxy)-ethyl]-1H-indol-3-yl}-ethanone
CID 973989

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]-2,2,2-trifluoroethanone (CID 2056645) is 1-[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]-2,2,2-trifluoroethanone is O=C(c1cn(CCCOc2ccccc2Cl)c2ccccc12)C(F)(F)F.
What is the InChIKey of 1-[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is CYQLERYSULTQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3NO2/c20-15-7-2-4-9-17(15)26-11-5-10-24-12-14(18(25)19(21,22)23)13-6-1-3-8-16(13)24/h1-4,6-9,12H,5,10-11H2.
What are the key properties of 1-[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]-2,2,2-trifluoroethanone?
1-[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 381.78 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 2056645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).