N-[4-chloro-1-(2-fluoro-3-methoxy-2-methylpropyl)indol-3-yl]-2-cycloheptylacetamide

C22H30ClFN2O2 — CID 123334031

IUPACN-[4-chloro-1-(2-fluoro-3-methoxy-2-methylpropyl)indol-3-yl]-2-cycloheptylacetamide
SMILESCOCC(C)(F)Cn1cc(NC(=O)CC2CCCCCC2)c2c(Cl)cccc21
InChIInChI=1S/C22H30ClFN2O2/c1-22(24,15-28-2)14-26-13-18(21-17(23)10-7-11-19(21)26)25-20(27)12-16-8-5-3-4-6-9-16/h7,10-11,13,16H,3-6,8-9,12,14-15H2,1-2H3,(H,25,27)
InChIKeyVMHLMPWDRPAKPX-UHFFFAOYSA-N
MW408.95 g/mol
LogP5.97
Rot. Bonds7

About N-[4-chloro-1-(2-fluoro-3-methoxy-2-methylpropyl)indol-3-yl]-2-cycloheptylacetamide

N-[4-chloro-1-(2-fluoro-3-methoxy-2-methylpropyl)indol-3-yl]-2-cycloheptylacetamide (PubChem CID 123334031) has the molecular formula C22H30ClFN2O2 and a molecular weight of 408.95 g/mol. Its IUPAC name is N-[4-chloro-1-(2-fluoro-3-methoxy-2-methylpropyl)indol-3-yl]-2-cycloheptylacetamide.

Molecular Properties

Compound NameN-[4-chloro-1-(2-fluoro-3-methoxy-2-methylpropyl)indol-3-yl]-2-cycloheptylacetamide
PubChem CID123334031
Molecular FormulaC22H30ClFN2O2
Molecular Weight408.95 g/mol
Exact Mass408.20
IUPAC NameN-[4-chloro-1-(2-fluoro-3-methoxy-2-methylpropyl)indol-3-yl]-2-cycloheptylacetamide
SMILESCOCC(C)(F)Cn1cc(NC(=O)CC2CCCCCC2)c2c(Cl)cccc21
InChIInChI=1S/C22H30ClFN2O2/c1-22(24,15-28-2)14-26-13-18(21-17(23)10-7-11-19(21)26)25-20(27)12-16-8-5-3-4-6-9-16/h7,10-11,13,16H,3-6,8-9,12,14-15H2,1-2H3,(H,25,27)
InChIKeyVMHLMPWDRPAKPX-UHFFFAOYSA-N
XLogP5.97
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.95
LogP ≤ 55.97
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-fluoro-3-methoxy-2-methylpropyl)indol-3-yl]-2-cycloheptylacetamide?
The IUPAC name of N-[4-chloro-1-(2-fluoro-3-methoxy-2-methylpropyl)indol-3-yl]-2-cycloheptylacetamide (CID 123334031) is N-[4-chloro-1-(2-fluoro-3-methoxy-2-methylpropyl)indol-3-yl]-2-cycloheptylacetamide.
What is the SMILES notation for N-[4-chloro-1-(2-fluoro-3-methoxy-2-methylpropyl)indol-3-yl]-2-cycloheptylacetamide?
The canonical SMILES for N-[4-chloro-1-(2-fluoro-3-methoxy-2-methylpropyl)indol-3-yl]-2-cycloheptylacetamide is COCC(C)(F)Cn1cc(NC(=O)CC2CCCCCC2)c2c(Cl)cccc21.
What is the InChIKey of N-[4-chloro-1-(2-fluoro-3-methoxy-2-methylpropyl)indol-3-yl]-2-cycloheptylacetamide?
The InChIKey is VMHLMPWDRPAKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClFN2O2/c1-22(24,15-28-2)14-26-13-18(21-17(23)10-7-11-19(21)26)25-20(27)12-16-8-5-3-4-6-9-16/h7,10-11,13,16H,3-6,8-9,12,14-15H2,1-2H3,(H,25,27).
What are the key properties of N-[4-chloro-1-(2-fluoro-3-methoxy-2-methylpropyl)indol-3-yl]-2-cycloheptylacetamide?
N-[4-chloro-1-(2-fluoro-3-methoxy-2-methylpropyl)indol-3-yl]-2-cycloheptylacetamide has a molecular weight of 408.95 g/mol, XLogP of 5.97, 7 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-fluoro-3-methoxy-2-methylpropyl)indol-3-yl]-2-cycloheptylacetamide is sourced from PubChem (CID 123334031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).