1-[2-(5,6,7-trifluoro-1H-indol-3-yl)quinolin-5-yl]propan-1-one

C20H13F3N2O — CID 160782222

IUPAC1-[2-(5,6,7-trifluoro-1H-indol-3-yl)quinolin-5-yl]propan-1-one
SMILESCCC(=O)c1cccc2nc(-c3c[nH]c4c(F)c(F)c(F)cc34)ccc12
InChIInChI=1S/C20H13F3N2O/c1-2-17(26)11-4-3-5-15-10(11)6-7-16(25-15)13-9-24-20-12(13)8-14(21)18(22)19(20)23/h3-9,24H,2H2,1H3
InChIKeySASOTRLHUWMWFV-UHFFFAOYSA-N
MW354.33 g/mol
LogP5.39
Rot. Bonds3

About 1-[2-(5,6,7-trifluoro-1H-indol-3-yl)quinolin-5-yl]propan-1-one

1-[2-(5,6,7-trifluoro-1H-indol-3-yl)quinolin-5-yl]propan-1-one (PubChem CID 160782222) has the molecular formula C20H13F3N2O and a molecular weight of 354.33 g/mol. Its IUPAC name is 1-[2-(5,6,7-trifluoro-1H-indol-3-yl)quinolin-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[2-(5,6,7-trifluoro-1H-indol-3-yl)quinolin-5-yl]propan-1-one
PubChem CID160782222
Molecular FormulaC20H13F3N2O
Molecular Weight354.33 g/mol
Exact Mass354.10
IUPAC Name1-[2-(5,6,7-trifluoro-1H-indol-3-yl)quinolin-5-yl]propan-1-one
SMILESCCC(=O)c1cccc2nc(-c3c[nH]c4c(F)c(F)c(F)cc34)ccc12
InChIInChI=1S/C20H13F3N2O/c1-2-17(26)11-4-3-5-15-10(11)6-7-16(25-15)13-9-24-20-12(13)8-14(21)18(22)19(20)23/h3-9,24H,2H2,1H3
InChIKeySASOTRLHUWMWFV-UHFFFAOYSA-N
XLogP5.39
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.33
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 1-[2-(5,6,7-trifluoro-1H-indol-3-yl)quinolin-5-yl]propan-1-one with MolForge

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Related Compounds

N-tert-butyl-2-(5,6,7-trifluoro-1H-indol-3-yl)quinoline-5-carboxamide
CID 164616875
N-(2,2-difluoroethyl)-2-(5,6,7-trifluoro-1H-indol-3-yl)quinoline-5-carboxamide
CID 164615514
2-(5,6-difluoro-7-methyl-1H-indol-3-yl)-N-methylquinoline-5-carboxamide
CID 118449048
1-[2-(1H-indol-3-yl)quinolin-5-yl]propan-1-one
CID 160546260
2-(7-chloro-5-fluoro-1H-indol-3-yl)quinoline-5-carboxylic acid
CID 118449027
2-(7-ethynyl-5-fluoro-1H-indol-3-yl)-N-methylquinoline-5-carboxamide
CID 126503010
2-(5,6-difluoro-1H-indol-3-yl)-N-iodoquinoline-5-carboxamide
CID 118449913
5-bromo-2-(4,5,6,7-tetrafluoro-1H-indol-3-yl)quinoline
CID 171470429
5-chloro-2-(4,5,7-trifluoro-1H-indol-3-yl)quinoline
CID 118449738
[2-(7-methyl-1H-indol-3-yl)quinolin-5-yl]methanol
CID 118449725
2-(7-fluoro-5-methyl-1H-indol-3-yl)quinoline
CID 118449025
5-amino-1-[2-(1H-indol-3-yl)quinolin-4-yl]pentan-1-one
CID 59950817

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5,6,7-trifluoro-1H-indol-3-yl)quinolin-5-yl]propan-1-one?
The IUPAC name of 1-[2-(5,6,7-trifluoro-1H-indol-3-yl)quinolin-5-yl]propan-1-one (CID 160782222) is 1-[2-(5,6,7-trifluoro-1H-indol-3-yl)quinolin-5-yl]propan-1-one.
What is the SMILES notation for 1-[2-(5,6,7-trifluoro-1H-indol-3-yl)quinolin-5-yl]propan-1-one?
The canonical SMILES for 1-[2-(5,6,7-trifluoro-1H-indol-3-yl)quinolin-5-yl]propan-1-one is CCC(=O)c1cccc2nc(-c3c[nH]c4c(F)c(F)c(F)cc34)ccc12.
What is the InChIKey of 1-[2-(5,6,7-trifluoro-1H-indol-3-yl)quinolin-5-yl]propan-1-one?
The InChIKey is SASOTRLHUWMWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N2O/c1-2-17(26)11-4-3-5-15-10(11)6-7-16(25-15)13-9-24-20-12(13)8-14(21)18(22)19(20)23/h3-9,24H,2H2,1H3.
What are the key properties of 1-[2-(5,6,7-trifluoro-1H-indol-3-yl)quinolin-5-yl]propan-1-one?
1-[2-(5,6,7-trifluoro-1H-indol-3-yl)quinolin-5-yl]propan-1-one has a molecular weight of 354.33 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5,6,7-trifluoro-1H-indol-3-yl)quinolin-5-yl]propan-1-one is sourced from PubChem (CID 160782222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).