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

C21H26ClFN2O2 — CID 71077887

IUPACN-[4-chloro-1-[(3-fluorooxetan-3-yl)methyl]indol-3-yl]-2-cycloheptylacetamide
SMILESO=C(CC1CCCCCC1)Nc1cn(CC2(F)COC2)c2cccc(Cl)c12
InChIInChI=1S/C21H26ClFN2O2/c22-16-8-5-9-18-20(16)17(11-25(18)12-21(23)13-27-14-21)24-19(26)10-15-6-3-1-2-4-7-15/h5,8-9,11,15H,1-4,6-7,10,12-14H2,(H,24,26)
InChIKeySPUPCNJPNMRPHT-UHFFFAOYSA-N
MW392.90 g/mol
LogP5.33
Rot. Bonds5

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

N-[4-chloro-1-[(3-fluorooxetan-3-yl)methyl]indol-3-yl]-2-cycloheptylacetamide (PubChem CID 71077887) has the molecular formula C21H26ClFN2O2 and a molecular weight of 392.90 g/mol. Its IUPAC name is N-[4-chloro-1-[(3-fluorooxetan-3-yl)methyl]indol-3-yl]-2-cycloheptylacetamide.

Molecular Properties

Compound NameN-[4-chloro-1-[(3-fluorooxetan-3-yl)methyl]indol-3-yl]-2-cycloheptylacetamide
PubChem CID71077887
Molecular FormulaC21H26ClFN2O2
Molecular Weight392.90 g/mol
Exact Mass392.17
IUPAC NameN-[4-chloro-1-[(3-fluorooxetan-3-yl)methyl]indol-3-yl]-2-cycloheptylacetamide
SMILESO=C(CC1CCCCCC1)Nc1cn(CC2(F)COC2)c2cccc(Cl)c12
InChIInChI=1S/C21H26ClFN2O2/c22-16-8-5-9-18-20(16)17(11-25(18)12-21(23)13-27-14-21)24-19(26)10-15-6-3-1-2-4-7-15/h5,8-9,11,15H,1-4,6-7,10,12-14H2,(H,24,26)
InChIKeySPUPCNJPNMRPHT-UHFFFAOYSA-N
XLogP5.33
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.90
LogP ≤ 55.33
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-[(3-fluorooxetan-3-yl)methyl]indol-3-yl]-2-cycloheptylacetamide?
The IUPAC name of N-[4-chloro-1-[(3-fluorooxetan-3-yl)methyl]indol-3-yl]-2-cycloheptylacetamide (CID 71077887) is N-[4-chloro-1-[(3-fluorooxetan-3-yl)methyl]indol-3-yl]-2-cycloheptylacetamide.
What is the SMILES notation for N-[4-chloro-1-[(3-fluorooxetan-3-yl)methyl]indol-3-yl]-2-cycloheptylacetamide?
The canonical SMILES for N-[4-chloro-1-[(3-fluorooxetan-3-yl)methyl]indol-3-yl]-2-cycloheptylacetamide is O=C(CC1CCCCCC1)Nc1cn(CC2(F)COC2)c2cccc(Cl)c12.
What is the InChIKey of N-[4-chloro-1-[(3-fluorooxetan-3-yl)methyl]indol-3-yl]-2-cycloheptylacetamide?
The InChIKey is SPUPCNJPNMRPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN2O2/c22-16-8-5-9-18-20(16)17(11-25(18)12-21(23)13-27-14-21)24-19(26)10-15-6-3-1-2-4-7-15/h5,8-9,11,15H,1-4,6-7,10,12-14H2,(H,24,26).
What are the key properties of N-[4-chloro-1-[(3-fluorooxetan-3-yl)methyl]indol-3-yl]-2-cycloheptylacetamide?
N-[4-chloro-1-[(3-fluorooxetan-3-yl)methyl]indol-3-yl]-2-cycloheptylacetamide has a molecular weight of 392.90 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-1-[(3-fluorooxetan-3-yl)methyl]indol-3-yl]-2-cycloheptylacetamide is sourced from PubChem (CID 71077887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).