3-[(6R)-1-ethyl-6-methylpiperidin-3-yl]-6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole

C16H29FN2 — CID 176569522

IUPAC3-[(6R)-1-ethyl-6-methylpiperidin-3-yl]-6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole
SMILESCCN1CC(C2CNC3CC(F)CCC32)CC[C@H]1C
InChIInChI=1S/C16H29FN2/c1-3-19-10-12(5-4-11(19)2)15-9-18-16-8-13(17)6-7-14(15)16/h11-16,18H,3-10H2,1-2H3/t11-,12?,13?,14?,15?,16?/m1/s1
InChIKeyKMZKNIQEEUNRLB-WFWUXJIDSA-N
MW268.42 g/mol
LogP2.83
Rot. Bonds2

About 3-[(6R)-1-ethyl-6-methylpiperidin-3-yl]-6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole

3-[(6R)-1-ethyl-6-methylpiperidin-3-yl]-6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (PubChem CID 176569522) has the molecular formula C16H29FN2 and a molecular weight of 268.42 g/mol. Its IUPAC name is 3-[(6R)-1-ethyl-6-methylpiperidin-3-yl]-6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole.

Molecular Properties

Compound Name3-[(6R)-1-ethyl-6-methylpiperidin-3-yl]-6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole
PubChem CID176569522
Molecular FormulaC16H29FN2
Molecular Weight268.42 g/mol
Exact Mass268.23
IUPAC Name3-[(6R)-1-ethyl-6-methylpiperidin-3-yl]-6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole
SMILESCCN1CC(C2CNC3CC(F)CCC32)CC[C@H]1C
InChIInChI=1S/C16H29FN2/c1-3-19-10-12(5-4-11(19)2)15-9-18-16-8-13(17)6-7-14(15)16/h11-16,18H,3-10H2,1-2H3/t11-,12?,13?,14?,15?,16?/m1/s1
InChIKeyKMZKNIQEEUNRLB-WFWUXJIDSA-N
XLogP2.83
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.42
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[(6R)-1-ethyl-6-methylpiperidin-3-yl]-6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole with MolForge

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Related Compounds

3-methyl-octahydro-1H-indole
CID 524505
1-Cyclohexyloctahydropyrrolo[1,2-a]pyrazine
CID 3360111
8a-cyclohexyl-2,3,4,6,7,8-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 69882365
(5R,7aS,11aS)-5-butyl-1,2,3,4,5,6,7,7a,8,9,10,11-dodecahydropyrrolo[2,1-j]quinolin-4-ium chloride
CID 15939626
4-[2-(4-Fluorocyclohexyl)-5-(4-methylcyclohexyl)pyrrolidin-3-yl]-1-methylpiperidine
CID 68029988
5-Fluoro-1'-(piperidin-4-ylmethyl)spiro[1,2,3a,4,5,6,7,7a-octahydroindole-3,4'-piperidine]
CID 68215927
5-fluoro-2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole
CID 90345950
2-(4,4-difluorocyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine
CID 123637555
2-(6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)ethanamine
CID 140478948
2-(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)ethanamine
CID 140478949
5-fluoro-3-methyl-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole
CID 140573471
2-ethyl-3-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole
CID 145431755

Frequently Asked Questions

What is the IUPAC name of 3-[(6R)-1-ethyl-6-methylpiperidin-3-yl]-6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole?
The IUPAC name of 3-[(6R)-1-ethyl-6-methylpiperidin-3-yl]-6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (CID 176569522) is 3-[(6R)-1-ethyl-6-methylpiperidin-3-yl]-6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole.
What is the SMILES notation for 3-[(6R)-1-ethyl-6-methylpiperidin-3-yl]-6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole?
The canonical SMILES for 3-[(6R)-1-ethyl-6-methylpiperidin-3-yl]-6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole is CCN1CC(C2CNC3CC(F)CCC32)CC[C@H]1C.
What is the InChIKey of 3-[(6R)-1-ethyl-6-methylpiperidin-3-yl]-6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole?
The InChIKey is KMZKNIQEEUNRLB-WFWUXJIDSA-N. The full InChI is InChI=1S/C16H29FN2/c1-3-19-10-12(5-4-11(19)2)15-9-18-16-8-13(17)6-7-14(15)16/h11-16,18H,3-10H2,1-2H3/t11-,12?,13?,14?,15?,16?/m1/s1.
What are the key properties of 3-[(6R)-1-ethyl-6-methylpiperidin-3-yl]-6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole?
3-[(6R)-1-ethyl-6-methylpiperidin-3-yl]-6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole has a molecular weight of 268.42 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6R)-1-ethyl-6-methylpiperidin-3-yl]-6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole is sourced from PubChem (CID 176569522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).