(3R)-4-(5-chloro-6-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-2-one

C13H15ClFNO — CID 155392272

IUPAC(3R)-4-(5-chloro-6-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-2-one
SMILESCC(=O)[C@H](C)CN1CCc2cc(Cl)c(F)cc21
InChIInChI=1S/C13H15ClFNO/c1-8(9(2)17)7-16-4-3-10-5-11(14)12(15)6-13(10)16/h5-6,8H,3-4,7H2,1-2H3/t8-/m1/s1
InChIKeyQCEWHNFXNHVEQC-MRVPVSSYSA-N
MW255.72 g/mol
LogP3.07
Rot. Bonds3

About (3R)-4-(5-chloro-6-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-2-one

(3R)-4-(5-chloro-6-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-2-one (PubChem CID 155392272) has the molecular formula C13H15ClFNO and a molecular weight of 255.72 g/mol. Its IUPAC name is (3R)-4-(5-chloro-6-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-2-one.

Molecular Properties

Compound Name(3R)-4-(5-chloro-6-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-2-one
PubChem CID155392272
Molecular FormulaC13H15ClFNO
Molecular Weight255.72 g/mol
Exact Mass255.08
IUPAC Name(3R)-4-(5-chloro-6-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-2-one
SMILESCC(=O)[C@H](C)CN1CCc2cc(Cl)c(F)cc21
InChIInChI=1S/C13H15ClFNO/c1-8(9(2)17)7-16-4-3-10-5-11(14)12(15)6-13(10)16/h5-6,8H,3-4,7H2,1-2H3/t8-/m1/s1
InChIKeyQCEWHNFXNHVEQC-MRVPVSSYSA-N
XLogP3.07
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.72
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Methyl-5-chloroindoline methylbromide
CID 36077
5-chloro-1-methyl-2,3-dihydro-1H-indol-2-one
CID 10976112
1-Acetyl-5-chloroindoline
CID 12321990
1-(5-chlorospiro[2H-indole-3,1'-cyclopropane]-1-yl)ethanone
CID 172466305
5-Chloro-6-fluoro-1-propan-2-yl-2,3-dihydroindole
CID 21338502
5-Chloro-6-fluoroindoline
CID 44182341
1,3,3-tritert-butyl-5-chloro-6-fluoro-2H-indole
CID 58172285
1-[6-chloro-1-methyl-2-(trifluoromethyl)-2H-quinolin-3-yl]ethanone
CID 59106597
6-Chloro-5-fluoro-1-methyl-2,3-dihydroindole
CID 59465751
5-Chloro-4-fluoro-1-methyl-2,3-dihydroindole
CID 59466334
1-Butan-2-yl-5-chloro-4-fluoro-2,3-dihydroindole
CID 67478358
1-(5-Chloro-2,3-dihydroindol-1-yl)-2,2,2-trifluoroethanone
CID 89131193

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(5-chloro-6-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-2-one?
The IUPAC name of (3R)-4-(5-chloro-6-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-2-one (CID 155392272) is (3R)-4-(5-chloro-6-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-2-one.
What is the SMILES notation for (3R)-4-(5-chloro-6-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-2-one?
The canonical SMILES for (3R)-4-(5-chloro-6-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-2-one is CC(=O)[C@H](C)CN1CCc2cc(Cl)c(F)cc21.
What is the InChIKey of (3R)-4-(5-chloro-6-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-2-one?
The InChIKey is QCEWHNFXNHVEQC-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H15ClFNO/c1-8(9(2)17)7-16-4-3-10-5-11(14)12(15)6-13(10)16/h5-6,8H,3-4,7H2,1-2H3/t8-/m1/s1.
What are the key properties of (3R)-4-(5-chloro-6-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-2-one?
(3R)-4-(5-chloro-6-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-2-one has a molecular weight of 255.72 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(5-chloro-6-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-2-one is sourced from PubChem (CID 155392272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).