2-[4-chloro-1-(cycloheptylmethyl)-6-fluoroindol-1-ium-1-yl]ethanol

C18H24ClFNO+ — CID 91068304

IUPAC2-[4-chloro-1-(cycloheptylmethyl)-6-fluoroindol-1-ium-1-yl]ethanol
SMILESOCC[N+]1(CC2CCCCCC2)C=Cc2c(Cl)cc(F)cc21
InChIInChI=1S/C18H24ClFNO/c19-17-11-15(20)12-18-16(17)7-8-21(18,9-10-22)13-14-5-3-1-2-4-6-14/h7-8,11-12,14,22H,1-6,9-10,13H2/q+1
InChIKeyDCRVFFBGAGOHAH-UHFFFAOYSA-N
MW324.85 g/mol
LogP4.73
Rot. Bonds4

About 2-[4-chloro-1-(cycloheptylmethyl)-6-fluoroindol-1-ium-1-yl]ethanol

2-[4-chloro-1-(cycloheptylmethyl)-6-fluoroindol-1-ium-1-yl]ethanol (PubChem CID 91068304) has the molecular formula C18H24ClFNO+ and a molecular weight of 324.85 g/mol. Its IUPAC name is 2-[4-chloro-1-(cycloheptylmethyl)-6-fluoroindol-1-ium-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-chloro-1-(cycloheptylmethyl)-6-fluoroindol-1-ium-1-yl]ethanol
PubChem CID91068304
Molecular FormulaC18H24ClFNO+
Molecular Weight324.85 g/mol
Exact Mass324.15
IUPAC Name2-[4-chloro-1-(cycloheptylmethyl)-6-fluoroindol-1-ium-1-yl]ethanol
SMILESOCC[N+]1(CC2CCCCCC2)C=Cc2c(Cl)cc(F)cc21
InChIInChI=1S/C18H24ClFNO/c19-17-11-15(20)12-18-16(17)7-8-21(18,9-10-22)13-14-5-3-1-2-4-6-14/h7-8,11-12,14,22H,1-6,9-10,13H2/q+1
InChIKeyDCRVFFBGAGOHAH-UHFFFAOYSA-N
XLogP4.73
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.85
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-chloro-4-fluoro-N-[(1R)-1-phenylethyl]anilino)propan-1-ol
CID 178339805
2-(Benzyl-3-chloro-4-fluoroanilino)-1-propanol
CID 3761652
2-(N-benzyl-3-chloro-4-fluoroanilino)butan-1-ol
CID 11551304
2-[Benzyl(3-chloro-4-fluorophenyl)amino]-3-methylbutan-1-ol
CID 11573330
2-[Benzyl(3-chloro-4-fluorophenyl)amino]pent-4-en-1-ol
CID 11681287
2-[(3-Chloro-4-fluorophenyl)(1-phenylethyl)amino]propan-1-ol
CID 11688120
2-[3-chloro-4-fluoro-N-[(3-fluorophenyl)methyl]anilino]propan-1-ol
CID 57894607
2-[3-chloro-4-fluoro-N-(2-phenylethyl)anilino]propan-1-ol
CID 69119168
1-[3-chloro-4-fluoro-N-(2-phenylethyl)anilino]propan-2-ol
CID 69155900
2-(2-Benzyl-3-chloro-4-fluoroanilino)pent-4-en-1-ol
CID 91117021
(2S)-2-(N-benzyl-3-chloro-4-fluoroanilino)propan-1-ol
CID 7085209
(2R)-2-(N-benzyl-3-chloro-4-fluoroanilino)propan-1-ol
CID 7085210

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-1-(cycloheptylmethyl)-6-fluoroindol-1-ium-1-yl]ethanol?
The IUPAC name of 2-[4-chloro-1-(cycloheptylmethyl)-6-fluoroindol-1-ium-1-yl]ethanol (CID 91068304) is 2-[4-chloro-1-(cycloheptylmethyl)-6-fluoroindol-1-ium-1-yl]ethanol.
What is the SMILES notation for 2-[4-chloro-1-(cycloheptylmethyl)-6-fluoroindol-1-ium-1-yl]ethanol?
The canonical SMILES for 2-[4-chloro-1-(cycloheptylmethyl)-6-fluoroindol-1-ium-1-yl]ethanol is OCC[N+]1(CC2CCCCCC2)C=Cc2c(Cl)cc(F)cc21.
What is the InChIKey of 2-[4-chloro-1-(cycloheptylmethyl)-6-fluoroindol-1-ium-1-yl]ethanol?
The InChIKey is DCRVFFBGAGOHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClFNO/c19-17-11-15(20)12-18-16(17)7-8-21(18,9-10-22)13-14-5-3-1-2-4-6-14/h7-8,11-12,14,22H,1-6,9-10,13H2/q+1.
What are the key properties of 2-[4-chloro-1-(cycloheptylmethyl)-6-fluoroindol-1-ium-1-yl]ethanol?
2-[4-chloro-1-(cycloheptylmethyl)-6-fluoroindol-1-ium-1-yl]ethanol has a molecular weight of 324.85 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-1-(cycloheptylmethyl)-6-fluoroindol-1-ium-1-yl]ethanol is sourced from PubChem (CID 91068304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).