1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(2,6-difluorophenyl)ethanone

C16H19F2NO — CID 114935331

IUPAC1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(2,6-difluorophenyl)ethanone
SMILESO=C(Cc1c(F)cccc1F)C1CC2CCCCC2N1
InChIInChI=1S/C16H19F2NO/c17-12-5-3-6-13(18)11(12)9-16(20)15-8-10-4-1-2-7-14(10)19-15/h3,5-6,10,14-15,19H,1-2,4,7-9H2
InChIKeyPAZOHROOCPLDKP-UHFFFAOYSA-N
MW279.33 g/mol
LogP3.00
Rot. Bonds3

About 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(2,6-difluorophenyl)ethanone

1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(2,6-difluorophenyl)ethanone (PubChem CID 114935331) has the molecular formula C16H19F2NO and a molecular weight of 279.33 g/mol. Its IUPAC name is 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(2,6-difluorophenyl)ethanone.

Molecular Properties

Compound Name1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(2,6-difluorophenyl)ethanone
PubChem CID114935331
Molecular FormulaC16H19F2NO
Molecular Weight279.33 g/mol
Exact Mass279.14
IUPAC Name1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(2,6-difluorophenyl)ethanone
SMILESO=C(Cc1c(F)cccc1F)C1CC2CCCCC2N1
InChIInChI=1S/C16H19F2NO/c17-12-5-3-6-13(18)11(12)9-16(20)15-8-10-4-1-2-7-14(10)19-15/h3,5-6,10,14-15,19H,1-2,4,7-9H2
InChIKeyPAZOHROOCPLDKP-UHFFFAOYSA-N
XLogP3.00
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(2,6-difluorophenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(3,4-difluorophenyl)ethanone
CID 116549334
N-[2-(2,6-difluorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119288885
1-(azepan-2-yl)-2-(2,6-difluorophenyl)ethanone
CID 114935433
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(4-bromophenyl)ethanone
CID 116549280
N-[(2-fluorophenyl)methyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43579164
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(3-bromothiophen-2-yl)ethanone
CID 116549316
N-[1-(2,6-difluorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119285511
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2,6-difluorobenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 119307949
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(4-fluorophenyl)ethanone
CID 116585974
N-[2-(2-fluorophenyl)-2-methylpropyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119313402
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-phenylethanone
CID 116585916
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(2-bromo-5-methoxyphenyl)ethanone
CID 116549351

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(2,6-difluorophenyl)ethanone?
The IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(2,6-difluorophenyl)ethanone (CID 114935331) is 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(2,6-difluorophenyl)ethanone.
What is the SMILES notation for 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(2,6-difluorophenyl)ethanone?
The canonical SMILES for 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(2,6-difluorophenyl)ethanone is O=C(Cc1c(F)cccc1F)C1CC2CCCCC2N1.
What is the InChIKey of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(2,6-difluorophenyl)ethanone?
The InChIKey is PAZOHROOCPLDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO/c17-12-5-3-6-13(18)11(12)9-16(20)15-8-10-4-1-2-7-14(10)19-15/h3,5-6,10,14-15,19H,1-2,4,7-9H2.
What are the key properties of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(2,6-difluorophenyl)ethanone?
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(2,6-difluorophenyl)ethanone has a molecular weight of 279.33 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(2,6-difluorophenyl)ethanone is sourced from PubChem (CID 114935331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).