2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]-7-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyindazole-6-carbonitrile

C24H22F3N5O3S — CID 176667227

IUPAC2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]-7-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyindazole-6-carbonitrile
SMILESCc1cc(S(C)(=O)=O)c(Cn2cc3ccc(C#N)c(OC4CN(CC(F)(F)F)C4)c3n2)c2cc[nH]c12
InChIInChI=1S/C24H22F3N5O3S/c1-14-7-20(36(2,33)34)19(18-5-6-29-21(14)18)12-32-9-16-4-3-15(8-28)23(22(16)30-32)35-17-10-31(11-17)13-24(25,26)27/h3-7,9,17,29H,10-13H2,1-2H3
InChIKeyFTWDZZNPOPIWER-UHFFFAOYSA-N
MW517.53 g/mol
LogP3.77
Rot. Bonds6

About 2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]-7-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyindazole-6-carbonitrile

2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]-7-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyindazole-6-carbonitrile (PubChem CID 176667227) has the molecular formula C24H22F3N5O3S and a molecular weight of 517.53 g/mol. Its IUPAC name is 2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]-7-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyindazole-6-carbonitrile.

Molecular Properties

Compound Name2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]-7-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyindazole-6-carbonitrile
PubChem CID176667227
Molecular FormulaC24H22F3N5O3S
Molecular Weight517.53 g/mol
Exact Mass517.14
IUPAC Name2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]-7-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyindazole-6-carbonitrile
SMILESCc1cc(S(C)(=O)=O)c(Cn2cc3ccc(C#N)c(OC4CN(CC(F)(F)F)C4)c3n2)c2cc[nH]c12
InChIInChI=1S/C24H22F3N5O3S/c1-14-7-20(36(2,33)34)19(18-5-6-29-21(14)18)12-32-9-16-4-3-15(8-28)23(22(16)30-32)35-17-10-31(11-17)13-24(25,26)27/h3-7,9,17,29H,10-13H2,1-2H3
InChIKeyFTWDZZNPOPIWER-UHFFFAOYSA-N
XLogP3.77
TPSA104.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.53
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]-7-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyindazole-6-carbonitrile?
The IUPAC name of 2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]-7-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyindazole-6-carbonitrile (CID 176667227) is 2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]-7-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyindazole-6-carbonitrile.
What is the SMILES notation for 2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]-7-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyindazole-6-carbonitrile?
The canonical SMILES for 2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]-7-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyindazole-6-carbonitrile is Cc1cc(S(C)(=O)=O)c(Cn2cc3ccc(C#N)c(OC4CN(CC(F)(F)F)C4)c3n2)c2cc[nH]c12.
What is the InChIKey of 2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]-7-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyindazole-6-carbonitrile?
The InChIKey is FTWDZZNPOPIWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O3S/c1-14-7-20(36(2,33)34)19(18-5-6-29-21(14)18)12-32-9-16-4-3-15(8-28)23(22(16)30-32)35-17-10-31(11-17)13-24(25,26)27/h3-7,9,17,29H,10-13H2,1-2H3.
What are the key properties of 2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]-7-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyindazole-6-carbonitrile?
2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]-7-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyindazole-6-carbonitrile has a molecular weight of 517.53 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]-7-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyindazole-6-carbonitrile is sourced from PubChem (CID 176667227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).