N-[4-chloro-1-[2-(3-fluorooxetan-3-yl)ethyl]indol-3-yl]-2-cycloheptylacetamide

C22H28ClFN2O2 — CID 71077823

IUPACN-[4-chloro-1-[2-(3-fluorooxetan-3-yl)ethyl]indol-3-yl]-2-cycloheptylacetamide
SMILESO=C(CC1CCCCCC1)Nc1cn(CCC2(F)COC2)c2cccc(Cl)c12
InChIInChI=1S/C22H28ClFN2O2/c23-17-8-5-9-19-21(17)18(13-26(19)11-10-22(24)14-28-15-22)25-20(27)12-16-6-3-1-2-4-7-16/h5,8-9,13,16H,1-4,6-7,10-12,14-15H2,(H,25,27)
InChIKeyUDFTWNIQKUBZGI-UHFFFAOYSA-N
MW406.93 g/mol
LogP5.72
Rot. Bonds6

About N-[4-chloro-1-[2-(3-fluorooxetan-3-yl)ethyl]indol-3-yl]-2-cycloheptylacetamide

N-[4-chloro-1-[2-(3-fluorooxetan-3-yl)ethyl]indol-3-yl]-2-cycloheptylacetamide (PubChem CID 71077823) has the molecular formula C22H28ClFN2O2 and a molecular weight of 406.93 g/mol. Its IUPAC name is N-[4-chloro-1-[2-(3-fluorooxetan-3-yl)ethyl]indol-3-yl]-2-cycloheptylacetamide.

Molecular Properties

Compound NameN-[4-chloro-1-[2-(3-fluorooxetan-3-yl)ethyl]indol-3-yl]-2-cycloheptylacetamide
PubChem CID71077823
Molecular FormulaC22H28ClFN2O2
Molecular Weight406.93 g/mol
Exact Mass406.18
IUPAC NameN-[4-chloro-1-[2-(3-fluorooxetan-3-yl)ethyl]indol-3-yl]-2-cycloheptylacetamide
SMILESO=C(CC1CCCCCC1)Nc1cn(CCC2(F)COC2)c2cccc(Cl)c12
InChIInChI=1S/C22H28ClFN2O2/c23-17-8-5-9-19-21(17)18(13-26(19)11-10-22(24)14-28-15-22)25-20(27)12-16-6-3-1-2-4-7-16/h5,8-9,13,16H,1-4,6-7,10-12,14-15H2,(H,25,27)
InChIKeyUDFTWNIQKUBZGI-UHFFFAOYSA-N
XLogP5.72
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.93
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-1-[2-(3-fluorooxetan-3-yl)ethyl]indol-3-yl]-2-cycloheptylacetamide?
The IUPAC name of N-[4-chloro-1-[2-(3-fluorooxetan-3-yl)ethyl]indol-3-yl]-2-cycloheptylacetamide (CID 71077823) is N-[4-chloro-1-[2-(3-fluorooxetan-3-yl)ethyl]indol-3-yl]-2-cycloheptylacetamide.
What is the SMILES notation for N-[4-chloro-1-[2-(3-fluorooxetan-3-yl)ethyl]indol-3-yl]-2-cycloheptylacetamide?
The canonical SMILES for N-[4-chloro-1-[2-(3-fluorooxetan-3-yl)ethyl]indol-3-yl]-2-cycloheptylacetamide is O=C(CC1CCCCCC1)Nc1cn(CCC2(F)COC2)c2cccc(Cl)c12.
What is the InChIKey of N-[4-chloro-1-[2-(3-fluorooxetan-3-yl)ethyl]indol-3-yl]-2-cycloheptylacetamide?
The InChIKey is UDFTWNIQKUBZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClFN2O2/c23-17-8-5-9-19-21(17)18(13-26(19)11-10-22(24)14-28-15-22)25-20(27)12-16-6-3-1-2-4-7-16/h5,8-9,13,16H,1-4,6-7,10-12,14-15H2,(H,25,27).
What are the key properties of N-[4-chloro-1-[2-(3-fluorooxetan-3-yl)ethyl]indol-3-yl]-2-cycloheptylacetamide?
N-[4-chloro-1-[2-(3-fluorooxetan-3-yl)ethyl]indol-3-yl]-2-cycloheptylacetamide has a molecular weight of 406.93 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-1-[2-(3-fluorooxetan-3-yl)ethyl]indol-3-yl]-2-cycloheptylacetamide is sourced from PubChem (CID 71077823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).