2-[2-[3-(difluoromethoxy)azetidin-1-yl]-5-ethylsulfanylphenyl]-1H-indole

C20H20F2N2OS — CID 176573778

IUPAC2-[2-[3-(difluoromethoxy)azetidin-1-yl]-5-ethylsulfanylphenyl]-1H-indole
SMILESCCSc1ccc(N2CC(OC(F)F)C2)c(-c2cc3ccccc3[nH]2)c1
InChIInChI=1S/C20H20F2N2OS/c1-2-26-15-7-8-19(24-11-14(12-24)25-20(21)22)16(10-15)18-9-13-5-3-4-6-17(13)23-18/h3-10,14,20,23H,2,11-12H2,1H3
InChIKeyISAKLUIQOFIESN-UHFFFAOYSA-N
MW374.46 g/mol
LogP5.37
Rot. Bonds6

About 2-[2-[3-(difluoromethoxy)azetidin-1-yl]-5-ethylsulfanylphenyl]-1H-indole

2-[2-[3-(difluoromethoxy)azetidin-1-yl]-5-ethylsulfanylphenyl]-1H-indole (PubChem CID 176573778) has the molecular formula C20H20F2N2OS and a molecular weight of 374.46 g/mol. Its IUPAC name is 2-[2-[3-(difluoromethoxy)azetidin-1-yl]-5-ethylsulfanylphenyl]-1H-indole.

Molecular Properties

Compound Name2-[2-[3-(difluoromethoxy)azetidin-1-yl]-5-ethylsulfanylphenyl]-1H-indole
PubChem CID176573778
Molecular FormulaC20H20F2N2OS
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name2-[2-[3-(difluoromethoxy)azetidin-1-yl]-5-ethylsulfanylphenyl]-1H-indole
SMILESCCSc1ccc(N2CC(OC(F)F)C2)c(-c2cc3ccccc3[nH]2)c1
InChIInChI=1S/C20H20F2N2OS/c1-2-26-15-7-8-19(24-11-14(12-24)25-20(21)22)16(10-15)18-9-13-5-3-4-6-17(13)23-18/h3-10,14,20,23H,2,11-12H2,1H3
InChIKeyISAKLUIQOFIESN-UHFFFAOYSA-N
XLogP5.37
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.46
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(difluoromethoxy)azetidin-1-yl]-5-ethylsulfanylphenyl]-1H-indole?
The IUPAC name of 2-[2-[3-(difluoromethoxy)azetidin-1-yl]-5-ethylsulfanylphenyl]-1H-indole (CID 176573778) is 2-[2-[3-(difluoromethoxy)azetidin-1-yl]-5-ethylsulfanylphenyl]-1H-indole.
What is the SMILES notation for 2-[2-[3-(difluoromethoxy)azetidin-1-yl]-5-ethylsulfanylphenyl]-1H-indole?
The canonical SMILES for 2-[2-[3-(difluoromethoxy)azetidin-1-yl]-5-ethylsulfanylphenyl]-1H-indole is CCSc1ccc(N2CC(OC(F)F)C2)c(-c2cc3ccccc3[nH]2)c1.
What is the InChIKey of 2-[2-[3-(difluoromethoxy)azetidin-1-yl]-5-ethylsulfanylphenyl]-1H-indole?
The InChIKey is ISAKLUIQOFIESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2OS/c1-2-26-15-7-8-19(24-11-14(12-24)25-20(21)22)16(10-15)18-9-13-5-3-4-6-17(13)23-18/h3-10,14,20,23H,2,11-12H2,1H3.
What are the key properties of 2-[2-[3-(difluoromethoxy)azetidin-1-yl]-5-ethylsulfanylphenyl]-1H-indole?
2-[2-[3-(difluoromethoxy)azetidin-1-yl]-5-ethylsulfanylphenyl]-1H-indole has a molecular weight of 374.46 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(difluoromethoxy)azetidin-1-yl]-5-ethylsulfanylphenyl]-1H-indole is sourced from PubChem (CID 176573778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).