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

C24H21ClF3N5O3S — CID 176667250

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

2-[(3-chloro-7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]-7-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyindazole-6-carbonitrile (PubChem CID 176667250) has the molecular formula C24H21ClF3N5O3S and a molecular weight of 551.98 g/mol. Its IUPAC name is 2-[(3-chloro-7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]-7-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyindazole-6-carbonitrile.

Molecular Properties

• Compound Name: 2-[(3-chloro-7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]-7-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyindazole-6-carbonitrile
• PubChem CID: 176667250
• Molecular Formula: C24H21ClF3N5O3S
• Molecular Weight: 551.98 g/mol
• Exact Mass: 551.10
• IUPAC Name: 2-[(3-chloro-7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]-7-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyindazole-6-carbonitrile
• SMILES: Cc1cc(S(C)(=O)=O)c(Cn2cc3ccc(C#N)c(OC4CN(CC(F)(F)F)C4)c3n2)c2c(Cl)c[nH]c12
• InChI: InChI=1S/C24H21ClF3N5O3S/c1-13-5-19(37(2,34)35)17(20-18(25)7-30-21(13)20)11-33-8-15-4-3-14(6-29)23(22(15)31-33)36-16-9-32(10-16)12-24(26,27)28/h3-5,7-8,16,30H,9-12H2,1-2H3
• InChIKey: PXBVIRLWUROVDK-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 104.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.98
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-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-[(3-chloro-7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]-7-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyindazole-6-carbonitrile (CID 176667250) is 2-[(3-chloro-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-[(3-chloro-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-[(3-chloro-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)c2c(Cl)c[nH]c12.

What is the InChIKey of 2-[(3-chloro-7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]-7-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyindazole-6-carbonitrile?

The InChIKey is PXBVIRLWUROVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N5O3S/c1-13-5-19(37(2,34)35)17(20-18(25)7-30-21(13)20)11-33-8-15-4-3-14(6-29)23(22(15)31-33)36-16-9-32(10-16)12-24(26,27)28/h3-5,7-8,16,30H,9-12H2,1-2H3.

What are the key properties of 2-[(3-chloro-7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]-7-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyindazole-6-carbonitrile?

2-[(3-chloro-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 551.98 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-chloro-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 176667250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).