2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-fluoro-3-methylphenyl)methanone

C16H20FNO — CID 80711637

IUPAC2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-fluoro-3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCC3CCCCC32)c1F
InChIInChI=1S/C16H20FNO/c1-11-5-4-7-13(15(11)17)16(19)18-10-9-12-6-2-3-8-14(12)18/h4-5,7,12,14H,2-3,6,8-10H2,1H3
InChIKeyNSGGPBIUOVQAQL-UHFFFAOYSA-N
MW261.34 g/mol
LogP3.54
Rot. Bonds1

About 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-fluoro-3-methylphenyl)methanone

2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-fluoro-3-methylphenyl)methanone (PubChem CID 80711637) has the molecular formula C16H20FNO and a molecular weight of 261.34 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-fluoro-3-methylphenyl)methanone.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-fluoro-3-methylphenyl)methanone
PubChem CID80711637
Molecular FormulaC16H20FNO
Molecular Weight261.34 g/mol
Exact Mass261.15
IUPAC Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-fluoro-3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCC3CCCCC32)c1F
InChIInChI=1S/C16H20FNO/c1-11-5-4-7-13(15(11)17)16(19)18-10-9-12-6-2-3-8-14(12)18/h4-5,7,12,14H,2-3,6,8-10H2,1H3
InChIKeyNSGGPBIUOVQAQL-UHFFFAOYSA-N
XLogP3.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(2-fluoro-3-methylphenyl)methanone
CID 102679421
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-fluoro-3-methylphenyl)methanone
CID 80718141
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2,3-difluoro-4-pyridinyl)methanone
CID 105381490
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-hydroxy-2-methylphenyl)methanone
CID 82829954
(2-fluoro-3-methylphenyl)-(2-pyrrolidin-2-ylpyrrolidin-1-yl)methanone
CID 81477265
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-2-methylphenyl)methanone
CID 102725146
(2-cyclopentylpyrrolidin-1-yl)-[3-fluoro-2-(methylamino)phenyl]methanone
CID 62660514
(2-methylphenyl)-(2-piperidin-4-ylpyrrolidin-1-yl)methanone
CID 60979228
1-(2-fluoro-3-methylbenzoyl)-2-methylpiperidine-4-carboxylic acid
CID 106742099
(2-fluoro-3-methylphenyl)-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone
CID 129349780
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-chloro-3-pyridinyl)methanone
CID 78958423
(2-fluoro-3-methylphenyl)-[3-(2-hydroxycyclopentyl)morpholin-4-yl]methanone
CID 128987900

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-fluoro-3-methylphenyl)methanone?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-fluoro-3-methylphenyl)methanone (CID 80711637) is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-fluoro-3-methylphenyl)methanone.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-fluoro-3-methylphenyl)methanone?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-fluoro-3-methylphenyl)methanone is Cc1cccc(C(=O)N2CCC3CCCCC32)c1F.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-fluoro-3-methylphenyl)methanone?
The InChIKey is NSGGPBIUOVQAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO/c1-11-5-4-7-13(15(11)17)16(19)18-10-9-12-6-2-3-8-14(12)18/h4-5,7,12,14H,2-3,6,8-10H2,1H3.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-fluoro-3-methylphenyl)methanone?
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-fluoro-3-methylphenyl)methanone has a molecular weight of 261.34 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-fluoro-3-methylphenyl)methanone is sourced from PubChem (CID 80711637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).