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

C22H28ClFN2O2 — CID 71077849

IUPACN-[4-chloro-1-[(3-fluorooxetan-3-yl)methyl]indol-3-yl]-3-cycloheptylpropanamide
SMILESO=C(CCC1CCCCCC1)Nc1cn(CC2(F)COC2)c2cccc(Cl)c12
InChIInChI=1S/C22H28ClFN2O2/c23-17-8-5-9-19-21(17)18(12-26(19)13-22(24)14-28-15-22)25-20(27)11-10-16-6-3-1-2-4-7-16/h5,8-9,12,16H,1-4,6-7,10-11,13-15H2,(H,25,27)
InChIKeyBIUYHCVNFDZWAA-UHFFFAOYSA-N
MW406.93 g/mol
LogP5.72
Rot. Bonds6

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

N-[4-chloro-1-[(3-fluorooxetan-3-yl)methyl]indol-3-yl]-3-cycloheptylpropanamide (PubChem CID 71077849) has the molecular formula C22H28ClFN2O2 and a molecular weight of 406.93 g/mol. Its IUPAC name is N-[4-chloro-1-[(3-fluorooxetan-3-yl)methyl]indol-3-yl]-3-cycloheptylpropanamide.

Molecular Properties

Compound NameN-[4-chloro-1-[(3-fluorooxetan-3-yl)methyl]indol-3-yl]-3-cycloheptylpropanamide
PubChem CID71077849
Molecular FormulaC22H28ClFN2O2
Molecular Weight406.93 g/mol
Exact Mass406.18
IUPAC NameN-[4-chloro-1-[(3-fluorooxetan-3-yl)methyl]indol-3-yl]-3-cycloheptylpropanamide
SMILESO=C(CCC1CCCCCC1)Nc1cn(CC2(F)COC2)c2cccc(Cl)c12
InChIInChI=1S/C22H28ClFN2O2/c23-17-8-5-9-19-21(17)18(12-26(19)13-22(24)14-28-15-22)25-20(27)11-10-16-6-3-1-2-4-7-16/h5,8-9,12,16H,1-4,6-7,10-11,13-15H2,(H,25,27)
InChIKeyBIUYHCVNFDZWAA-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-[(3-fluorooxetan-3-yl)methyl]indol-3-yl]-3-cycloheptylpropanamide?
The IUPAC name of N-[4-chloro-1-[(3-fluorooxetan-3-yl)methyl]indol-3-yl]-3-cycloheptylpropanamide (CID 71077849) is N-[4-chloro-1-[(3-fluorooxetan-3-yl)methyl]indol-3-yl]-3-cycloheptylpropanamide.
What is the SMILES notation for N-[4-chloro-1-[(3-fluorooxetan-3-yl)methyl]indol-3-yl]-3-cycloheptylpropanamide?
The canonical SMILES for N-[4-chloro-1-[(3-fluorooxetan-3-yl)methyl]indol-3-yl]-3-cycloheptylpropanamide is O=C(CCC1CCCCCC1)Nc1cn(CC2(F)COC2)c2cccc(Cl)c12.
What is the InChIKey of N-[4-chloro-1-[(3-fluorooxetan-3-yl)methyl]indol-3-yl]-3-cycloheptylpropanamide?
The InChIKey is BIUYHCVNFDZWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClFN2O2/c23-17-8-5-9-19-21(17)18(12-26(19)13-22(24)14-28-15-22)25-20(27)11-10-16-6-3-1-2-4-7-16/h5,8-9,12,16H,1-4,6-7,10-11,13-15H2,(H,25,27).
What are the key properties of N-[4-chloro-1-[(3-fluorooxetan-3-yl)methyl]indol-3-yl]-3-cycloheptylpropanamide?
N-[4-chloro-1-[(3-fluorooxetan-3-yl)methyl]indol-3-yl]-3-cycloheptylpropanamide 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-[(3-fluorooxetan-3-yl)methyl]indol-3-yl]-3-cycloheptylpropanamide is sourced from PubChem (CID 71077849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).