5-fluoro-2-pentyl-1H-indole;3,3,3-trifluoroprop-1-ene

C16H19F4N — CID 159912969

IUPAC5-fluoro-2-pentyl-1H-indole;3,3,3-trifluoroprop-1-ene
SMILESC=CC(F)(F)F.CCCCCc1cc2cc(F)ccc2[nH]1
InChIInChI=1S/C13H16FN.C3H3F3/c1-2-3-4-5-12-9-10-8-11(14)6-7-13(10)15-12;1-2-3(4,5)6/h6-9,15H,2-5H2,1H3;2H,1H2
InChIKeyNXKJSSGMWRTZGF-UHFFFAOYSA-N
MW301.33 g/mol
LogP5.77
Rot. Bonds4

About 5-fluoro-2-pentyl-1H-indole;3,3,3-trifluoroprop-1-ene

5-fluoro-2-pentyl-1H-indole;3,3,3-trifluoroprop-1-ene (PubChem CID 159912969) has the molecular formula C16H19F4N and a molecular weight of 301.33 g/mol. Its IUPAC name is 5-fluoro-2-pentyl-1H-indole;3,3,3-trifluoroprop-1-ene.

Molecular Properties

Compound Name5-fluoro-2-pentyl-1H-indole;3,3,3-trifluoroprop-1-ene
PubChem CID159912969
Molecular FormulaC16H19F4N
Molecular Weight301.33 g/mol
Exact Mass301.15
IUPAC Name5-fluoro-2-pentyl-1H-indole;3,3,3-trifluoroprop-1-ene
SMILESC=CC(F)(F)F.CCCCCc1cc2cc(F)ccc2[nH]1
InChIInChI=1S/C13H16FN.C3H3F3/c1-2-3-4-5-12-9-10-8-11(14)6-7-13(10)15-12;1-2-3(4,5)6/h6-9,15H,2-5H2,1H3;2H,1H2
InChIKeyNXKJSSGMWRTZGF-UHFFFAOYSA-N
XLogP5.77
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.33
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-heptyl-1H-indole
CID 3719004
2-hexyl-1H-indole
CID 14299246
2-(5-fluoro-1H-indol-2-yl)-N-methylethanamine
CID 82604676
1-(5-fluoro-1H-indol-2-yl)-2-methylpropan-2-ol
CID 117195228
2-octyl-5-phenyl-1H-indole
CID 134909135
5-fluoro-2-(2-methylpropyl)-1H-indole
CID 177351441
6-fluoro-2-undecyl-1H-benzimidazole
CID 65428080
1-(5-fluoro-1H-indol-2-yl)butan-2-amine
CID 131338781
1-(5-fluoro-1H-indol-2-yl)propan-2-amine
CID 10058400
5-fluoro-2-(propan-2-ylsulfanylmethyl)-1H-indole
CID 117176864
3-(5-fluoro-1H-indol-2-yl)-2,2-dimethylpropanoic acid
CID 117195248
6-bromo-2-octyl-1H-indole
CID 86224131

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-pentyl-1H-indole;3,3,3-trifluoroprop-1-ene?
The IUPAC name of 5-fluoro-2-pentyl-1H-indole;3,3,3-trifluoroprop-1-ene (CID 159912969) is 5-fluoro-2-pentyl-1H-indole;3,3,3-trifluoroprop-1-ene.
What is the SMILES notation for 5-fluoro-2-pentyl-1H-indole;3,3,3-trifluoroprop-1-ene?
The canonical SMILES for 5-fluoro-2-pentyl-1H-indole;3,3,3-trifluoroprop-1-ene is C=CC(F)(F)F.CCCCCc1cc2cc(F)ccc2[nH]1.
What is the InChIKey of 5-fluoro-2-pentyl-1H-indole;3,3,3-trifluoroprop-1-ene?
The InChIKey is NXKJSSGMWRTZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN.C3H3F3/c1-2-3-4-5-12-9-10-8-11(14)6-7-13(10)15-12;1-2-3(4,5)6/h6-9,15H,2-5H2,1H3;2H,1H2.
What are the key properties of 5-fluoro-2-pentyl-1H-indole;3,3,3-trifluoroprop-1-ene?
5-fluoro-2-pentyl-1H-indole;3,3,3-trifluoroprop-1-ene has a molecular weight of 301.33 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-pentyl-1H-indole;3,3,3-trifluoroprop-1-ene is sourced from PubChem (CID 159912969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).