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

C23H23N3O3S — CID 159153884

IUPAC5-[2-[[3-(ethylsulfonylmethyl)phenyl]methyl]pyrimidin-4-yl]oxy-2-methyl-1H-indole
SMILESCCS(=O)(=O)Cc1cccc(Cc2nccc(Oc3ccc4[nH]c(C)cc4c3)n2)c1
InChIInChI=1S/C23H23N3O3S/c1-3-30(27,28)15-18-6-4-5-17(12-18)13-22-24-10-9-23(26-22)29-20-7-8-21-19(14-20)11-16(2)25-21/h4-12,14,25H,3,13,15H2,1-2H3
InChIKeyKJQKPHIGCQRAET-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.58
Rot. Bonds7

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

5-[2-[[3-(ethylsulfonylmethyl)phenyl]methyl]pyrimidin-4-yl]oxy-2-methyl-1H-indole (PubChem CID 159153884) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is 5-[2-[[3-(ethylsulfonylmethyl)phenyl]methyl]pyrimidin-4-yl]oxy-2-methyl-1H-indole.

Molecular Properties

Compound Name5-[2-[[3-(ethylsulfonylmethyl)phenyl]methyl]pyrimidin-4-yl]oxy-2-methyl-1H-indole
PubChem CID159153884
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name5-[2-[[3-(ethylsulfonylmethyl)phenyl]methyl]pyrimidin-4-yl]oxy-2-methyl-1H-indole
SMILESCCS(=O)(=O)Cc1cccc(Cc2nccc(Oc3ccc4[nH]c(C)cc4c3)n2)c1
InChIInChI=1S/C23H23N3O3S/c1-3-30(27,28)15-18-6-4-5-17(12-18)13-22-24-10-9-23(26-22)29-20-7-8-21-19(14-20)11-16(2)25-21/h4-12,14,25H,3,13,15H2,1-2H3
InChIKeyKJQKPHIGCQRAET-UHFFFAOYSA-N
XLogP4.58
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[3-(ethylsulfonylmethyl)phenyl]methyl]pyrimidin-4-yl]oxy-2-methyl-1H-indole?
The IUPAC name of 5-[2-[[3-(ethylsulfonylmethyl)phenyl]methyl]pyrimidin-4-yl]oxy-2-methyl-1H-indole (CID 159153884) is 5-[2-[[3-(ethylsulfonylmethyl)phenyl]methyl]pyrimidin-4-yl]oxy-2-methyl-1H-indole.
What is the SMILES notation for 5-[2-[[3-(ethylsulfonylmethyl)phenyl]methyl]pyrimidin-4-yl]oxy-2-methyl-1H-indole?
The canonical SMILES for 5-[2-[[3-(ethylsulfonylmethyl)phenyl]methyl]pyrimidin-4-yl]oxy-2-methyl-1H-indole is CCS(=O)(=O)Cc1cccc(Cc2nccc(Oc3ccc4[nH]c(C)cc4c3)n2)c1.
What is the InChIKey of 5-[2-[[3-(ethylsulfonylmethyl)phenyl]methyl]pyrimidin-4-yl]oxy-2-methyl-1H-indole?
The InChIKey is KJQKPHIGCQRAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-3-30(27,28)15-18-6-4-5-17(12-18)13-22-24-10-9-23(26-22)29-20-7-8-21-19(14-20)11-16(2)25-21/h4-12,14,25H,3,13,15H2,1-2H3.
What are the key properties of 5-[2-[[3-(ethylsulfonylmethyl)phenyl]methyl]pyrimidin-4-yl]oxy-2-methyl-1H-indole?
5-[2-[[3-(ethylsulfonylmethyl)phenyl]methyl]pyrimidin-4-yl]oxy-2-methyl-1H-indole has a molecular weight of 421.52 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[3-(ethylsulfonylmethyl)phenyl]methyl]pyrimidin-4-yl]oxy-2-methyl-1H-indole is sourced from PubChem (CID 159153884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).