7-chloro-6-fluoro-3-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole

C13H20ClFN2 — CID 176569792

IUPAC7-chloro-6-fluoro-3-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole
SMILESFC1CCC2C(C3=CCCNC3)CNC2C1Cl
InChIInChI=1S/C13H20ClFN2/c14-12-11(15)4-3-9-10(7-17-13(9)12)8-2-1-5-16-6-8/h2,9-13,16-17H,1,3-7H2
InChIKeyJEEQENXBRPEIMI-UHFFFAOYSA-N
MW258.77 g/mol
LogP1.85
Rot. Bonds1

About 7-chloro-6-fluoro-3-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole

7-chloro-6-fluoro-3-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (PubChem CID 176569792) has the molecular formula C13H20ClFN2 and a molecular weight of 258.77 g/mol. Its IUPAC name is 7-chloro-6-fluoro-3-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole.

Molecular Properties

Compound Name7-chloro-6-fluoro-3-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole
PubChem CID176569792
Molecular FormulaC13H20ClFN2
Molecular Weight258.77 g/mol
Exact Mass258.13
IUPAC Name7-chloro-6-fluoro-3-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole
SMILESFC1CCC2C(C3=CCCNC3)CNC2C1Cl
InChIInChI=1S/C13H20ClFN2/c14-12-11(15)4-3-9-10(7-17-13(9)12)8-2-1-5-16-6-8/h2,9-13,16-17H,1,3-7H2
InChIKeyJEEQENXBRPEIMI-UHFFFAOYSA-N
XLogP1.85
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-methyl-1,2,3,4,4a,5,6,7-octahydroisoquinoline
CID 175802551
5-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine
CID 176569251
(7aR)-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine;dihydrochloride
CID 70230192
3-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[1,2-a]imidazole-7-carbonitrile
CID 176569336
2,3,3a,4,5,6-hexahydro-1H-isoindol-4-amine
CID 19069759
(6aR)-1,2,4,5,6,6a-hexahydropyrrolo[3,4-b]pyrrole
CID 11094563
1,2,3,5,6,6a-hexahydrocyclopenta[c]pyrrole
CID 66924633
(2S)-6-azatricyclo[3.2.0.02,4]heptane
CID 163535708
fluoro-iodo-sulfanylidene-λ4-sulfane;5-fluoro-1,2,3,6-tetrahydropyridine
CID 159536105
3-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,3,4-tetrahydropyrrolo[3,2-b]pyrrole-6-carbonitrile
CID 176569213
2-(1,2,3,6-tetrahydropyridin-5-yl)ethanethiol
CID 117125586
2-(1,2,3,6-tetrahydropyridin-5-yl)ethanamine
CID 117125546

Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-fluoro-3-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole?
The IUPAC name of 7-chloro-6-fluoro-3-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (CID 176569792) is 7-chloro-6-fluoro-3-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole.
What is the SMILES notation for 7-chloro-6-fluoro-3-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole?
The canonical SMILES for 7-chloro-6-fluoro-3-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole is FC1CCC2C(C3=CCCNC3)CNC2C1Cl.
What is the InChIKey of 7-chloro-6-fluoro-3-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole?
The InChIKey is JEEQENXBRPEIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClFN2/c14-12-11(15)4-3-9-10(7-17-13(9)12)8-2-1-5-16-6-8/h2,9-13,16-17H,1,3-7H2.
What are the key properties of 7-chloro-6-fluoro-3-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole?
7-chloro-6-fluoro-3-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole has a molecular weight of 258.77 g/mol, XLogP of 1.85, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-fluoro-3-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole is sourced from PubChem (CID 176569792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).