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

C15H23F2NO — CID 114225536

IUPAC1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(3,3-difluorocyclopentyl)ethanone
SMILESO=C(CC1CCC(F)(F)C1)C1CC2CCCCC2N1
InChIInChI=1S/C15H23F2NO/c16-15(17)6-5-10(9-15)7-14(19)13-8-11-3-1-2-4-12(11)18-13/h10-13,18H,1-9H2
InChIKeyQUHIGVRSBOIBPP-UHFFFAOYSA-N
MW271.35 g/mol
LogP3.30
Rot. Bonds3

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

1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(3,3-difluorocyclopentyl)ethanone (PubChem CID 114225536) has the molecular formula C15H23F2NO and a molecular weight of 271.35 g/mol. Its IUPAC name is 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(3,3-difluorocyclopentyl)ethanone.

Molecular Properties

Compound Name1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(3,3-difluorocyclopentyl)ethanone
PubChem CID114225536
Molecular FormulaC15H23F2NO
Molecular Weight271.35 g/mol
Exact Mass271.17
IUPAC Name1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(3,3-difluorocyclopentyl)ethanone
SMILESO=C(CC1CCC(F)(F)C1)C1CC2CCCCC2N1
InChIInChI=1S/C15H23F2NO/c16-15(17)6-5-10(9-15)7-14(19)13-8-11-3-1-2-4-12(11)18-13/h10-13,18H,1-9H2
InChIKeyQUHIGVRSBOIBPP-UHFFFAOYSA-N
XLogP3.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-cyclobutylethanone
CID 116549195
(2S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylic acid
CID 6543676
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-3-propan-2-ylsulfonylpropan-1-one
CID 106736119
(2S,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 124506458
(2S)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 57059151
(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 18604834
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(2,6-difluorophenyl)ethanone
CID 114935331
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-methylbutan-1-one
CID 116549171
1-(3,3-difluorocyclopentyl)-3-methylbutan-2-one
CID 126974544
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(5-oxaspiro[3.5]nonan-8-yl)methanone
CID 116549168
2-cyclopropylethyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 106202553
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(3,4-difluorophenyl)ethanone
CID 116549334

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(3,3-difluorocyclopentyl)ethanone?
The IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(3,3-difluorocyclopentyl)ethanone (CID 114225536) is 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(3,3-difluorocyclopentyl)ethanone.
What is the SMILES notation for 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(3,3-difluorocyclopentyl)ethanone?
The canonical SMILES for 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(3,3-difluorocyclopentyl)ethanone is O=C(CC1CCC(F)(F)C1)C1CC2CCCCC2N1.
What is the InChIKey of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(3,3-difluorocyclopentyl)ethanone?
The InChIKey is QUHIGVRSBOIBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2NO/c16-15(17)6-5-10(9-15)7-14(19)13-8-11-3-1-2-4-12(11)18-13/h10-13,18H,1-9H2.
What are the key properties of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(3,3-difluorocyclopentyl)ethanone?
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(3,3-difluorocyclopentyl)ethanone has a molecular weight of 271.35 g/mol, XLogP of 3.30, 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-(3,3-difluorocyclopentyl)ethanone is sourced from PubChem (CID 114225536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).