1-(6-chloro-1H-indol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one

C13H11ClF3NO2 — CID 103206582

IUPAC1-(6-chloro-1H-indol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESO=C(CCOCC(F)(F)F)c1c[nH]c2cc(Cl)ccc12
InChIInChI=1S/C13H11ClF3NO2/c14-8-1-2-9-10(6-18-11(9)5-8)12(19)3-4-20-7-13(15,16)17/h1-2,5-6,18H,3-4,7H2
InChIKeyNEXBCPWVVDXPNO-UHFFFAOYSA-N
MW305.68 g/mol
LogP3.97
Rot. Bonds5

About 1-(6-chloro-1H-indol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one

1-(6-chloro-1H-indol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one (PubChem CID 103206582) has the molecular formula C13H11ClF3NO2 and a molecular weight of 305.68 g/mol. Its IUPAC name is 1-(6-chloro-1H-indol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-(6-chloro-1H-indol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
PubChem CID103206582
Molecular FormulaC13H11ClF3NO2
Molecular Weight305.68 g/mol
Exact Mass305.04
IUPAC Name1-(6-chloro-1H-indol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESO=C(CCOCC(F)(F)F)c1c[nH]c2cc(Cl)ccc12
InChIInChI=1S/C13H11ClF3NO2/c14-8-1-2-9-10(6-18-11(9)5-8)12(19)3-4-20-7-13(15,16)17/h1-2,5-6,18H,3-4,7H2
InChIKeyNEXBCPWVVDXPNO-UHFFFAOYSA-N
XLogP3.97
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.68
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(6-chloro-1H-indol-3-yl)-3-(2,2-difluoroethoxy)propan-1-one
CID 103206581
1-(5-fluoro-1H-indol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206688
1-(4-chloro-2-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 113230951
1-(7-chloro-1H-indol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103474326
1-(6-chloro-1H-indol-3-yl)heptan-1-one
CID 114752147
1-(6-chloro-1H-indol-3-yl)octan-1-one
CID 43341995
6-amino-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-indole-3-carboxamide
CID 63824926
6-chloro-1H-indole-3-carboxamide
CID 130666489
CID 170645729
CID 170645729
1-(4-chloronaphthalen-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206733
1-(6-chloro-1H-indol-3-yl)-2-(3-chlorophenyl)ethanone
CID 63492171
2-(6-chloro-1H-indol-3-yl)-2-oxoacetic acid
CID 22556709

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-1H-indol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The IUPAC name of 1-(6-chloro-1H-indol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one (CID 103206582) is 1-(6-chloro-1H-indol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one.
What is the SMILES notation for 1-(6-chloro-1H-indol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The canonical SMILES for 1-(6-chloro-1H-indol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one is O=C(CCOCC(F)(F)F)c1c[nH]c2cc(Cl)ccc12.
What is the InChIKey of 1-(6-chloro-1H-indol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The InChIKey is NEXBCPWVVDXPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3NO2/c14-8-1-2-9-10(6-18-11(9)5-8)12(19)3-4-20-7-13(15,16)17/h1-2,5-6,18H,3-4,7H2.
What are the key properties of 1-(6-chloro-1H-indol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
1-(6-chloro-1H-indol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one has a molecular weight of 305.68 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-1H-indol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one is sourced from PubChem (CID 103206582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).