methyl 1-[[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]methyl]-2-methylindole-3-carboxylate

C22H28F2N2O3 — CID 167042152

IUPACmethyl 1-[[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]methyl]-2-methylindole-3-carboxylate
SMILESCOC(=O)c1c(C)n(CC2CCC(N3CC(OC(F)F)C3)CC2)c2ccccc12
InChIInChI=1S/C22H28F2N2O3/c1-14-20(21(27)28-2)18-5-3-4-6-19(18)26(14)11-15-7-9-16(10-8-15)25-12-17(13-25)29-22(23)24/h3-6,15-17,22H,7-13H2,1-2H3
InChIKeyQBAAYKDDTFHMDW-UHFFFAOYSA-N
MW406.47 g/mol
LogP4.22
Rot. Bonds6

About methyl 1-[[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]methyl]-2-methylindole-3-carboxylate

methyl 1-[[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]methyl]-2-methylindole-3-carboxylate (PubChem CID 167042152) has the molecular formula C22H28F2N2O3 and a molecular weight of 406.47 g/mol. Its IUPAC name is methyl 1-[[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]methyl]-2-methylindole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]methyl]-2-methylindole-3-carboxylate
PubChem CID167042152
Molecular FormulaC22H28F2N2O3
Molecular Weight406.47 g/mol
Exact Mass406.21
IUPAC Namemethyl 1-[[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]methyl]-2-methylindole-3-carboxylate
SMILESCOC(=O)c1c(C)n(CC2CCC(N3CC(OC(F)F)C3)CC2)c2ccccc12
InChIInChI=1S/C22H28F2N2O3/c1-14-20(21(27)28-2)18-5-3-4-6-19(18)26(14)11-15-7-9-16(10-8-15)25-12-17(13-25)29-22(23)24/h3-6,15-17,22H,7-13H2,1-2H3
InChIKeyQBAAYKDDTFHMDW-UHFFFAOYSA-N
XLogP4.22
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]methyl]-2-methylindole-3-carboxylate?
The IUPAC name of methyl 1-[[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]methyl]-2-methylindole-3-carboxylate (CID 167042152) is methyl 1-[[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]methyl]-2-methylindole-3-carboxylate.
What is the SMILES notation for methyl 1-[[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]methyl]-2-methylindole-3-carboxylate?
The canonical SMILES for methyl 1-[[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]methyl]-2-methylindole-3-carboxylate is COC(=O)c1c(C)n(CC2CCC(N3CC(OC(F)F)C3)CC2)c2ccccc12.
What is the InChIKey of methyl 1-[[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]methyl]-2-methylindole-3-carboxylate?
The InChIKey is QBAAYKDDTFHMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N2O3/c1-14-20(21(27)28-2)18-5-3-4-6-19(18)26(14)11-15-7-9-16(10-8-15)25-12-17(13-25)29-22(23)24/h3-6,15-17,22H,7-13H2,1-2H3.
What are the key properties of methyl 1-[[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]methyl]-2-methylindole-3-carboxylate?
methyl 1-[[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]methyl]-2-methylindole-3-carboxylate has a molecular weight of 406.47 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]methyl]-2-methylindole-3-carboxylate is sourced from PubChem (CID 167042152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).