2-methyl-5-[2-[[3-(methylsulfonylmethyl)phenyl]methyl]pyrimidin-4-yl]oxy-1H-indole

C22H21N3O3S — CID 157385007

IUPAC2-methyl-5-[2-[[3-(methylsulfonylmethyl)phenyl]methyl]pyrimidin-4-yl]oxy-1H-indole
SMILESCc1cc2cc(Oc3ccnc(Cc4cccc(CS(C)(=O)=O)c4)n3)ccc2[nH]1
InChIInChI=1S/C22H21N3O3S/c1-15-10-18-13-19(6-7-20(18)24-15)28-22-8-9-23-21(25-22)12-16-4-3-5-17(11-16)14-29(2,26)27/h3-11,13,24H,12,14H2,1-2H3
InChIKeySXTJVLUTHGGOOG-UHFFFAOYSA-N
MW407.50 g/mol
LogP4.19
Rot. Bonds6

About 2-methyl-5-[2-[[3-(methylsulfonylmethyl)phenyl]methyl]pyrimidin-4-yl]oxy-1H-indole

2-methyl-5-[2-[[3-(methylsulfonylmethyl)phenyl]methyl]pyrimidin-4-yl]oxy-1H-indole (PubChem CID 157385007) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is 2-methyl-5-[2-[[3-(methylsulfonylmethyl)phenyl]methyl]pyrimidin-4-yl]oxy-1H-indole.

Molecular Properties

Compound Name2-methyl-5-[2-[[3-(methylsulfonylmethyl)phenyl]methyl]pyrimidin-4-yl]oxy-1H-indole
PubChem CID157385007
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name2-methyl-5-[2-[[3-(methylsulfonylmethyl)phenyl]methyl]pyrimidin-4-yl]oxy-1H-indole
SMILESCc1cc2cc(Oc3ccnc(Cc4cccc(CS(C)(=O)=O)c4)n3)ccc2[nH]1
InChIInChI=1S/C22H21N3O3S/c1-15-10-18-13-19(6-7-20(18)24-15)28-22-8-9-23-21(25-22)12-16-4-3-5-17(11-16)14-29(2,26)27/h3-11,13,24H,12,14H2,1-2H3
InChIKeySXTJVLUTHGGOOG-UHFFFAOYSA-N
XLogP4.19
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[2-[[3-(methylsulfonylmethyl)phenyl]methyl]pyrimidin-4-yl]oxy-1H-indole?
The IUPAC name of 2-methyl-5-[2-[[3-(methylsulfonylmethyl)phenyl]methyl]pyrimidin-4-yl]oxy-1H-indole (CID 157385007) is 2-methyl-5-[2-[[3-(methylsulfonylmethyl)phenyl]methyl]pyrimidin-4-yl]oxy-1H-indole.
What is the SMILES notation for 2-methyl-5-[2-[[3-(methylsulfonylmethyl)phenyl]methyl]pyrimidin-4-yl]oxy-1H-indole?
The canonical SMILES for 2-methyl-5-[2-[[3-(methylsulfonylmethyl)phenyl]methyl]pyrimidin-4-yl]oxy-1H-indole is Cc1cc2cc(Oc3ccnc(Cc4cccc(CS(C)(=O)=O)c4)n3)ccc2[nH]1.
What is the InChIKey of 2-methyl-5-[2-[[3-(methylsulfonylmethyl)phenyl]methyl]pyrimidin-4-yl]oxy-1H-indole?
The InChIKey is SXTJVLUTHGGOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-15-10-18-13-19(6-7-20(18)24-15)28-22-8-9-23-21(25-22)12-16-4-3-5-17(11-16)14-29(2,26)27/h3-11,13,24H,12,14H2,1-2H3.
What are the key properties of 2-methyl-5-[2-[[3-(methylsulfonylmethyl)phenyl]methyl]pyrimidin-4-yl]oxy-1H-indole?
2-methyl-5-[2-[[3-(methylsulfonylmethyl)phenyl]methyl]pyrimidin-4-yl]oxy-1H-indole has a molecular weight of 407.50 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[2-[[3-(methylsulfonylmethyl)phenyl]methyl]pyrimidin-4-yl]oxy-1H-indole is sourced from PubChem (CID 157385007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).