5-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxy-2-pyridinyl]indole

C26H24F3N3O3S — CID 67616130

IUPAC5-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxy-2-pyridinyl]indole
SMILESCS(=O)(=O)c1ccc2c(ccn2-c2ccc(OC3CCN(Cc4ccc(C(F)(F)F)cc4)C3)cn2)c1
InChIInChI=1S/C26H24F3N3O3S/c1-36(33,34)23-7-8-24-19(14-23)10-13-32(24)25-9-6-21(15-30-25)35-22-11-12-31(17-22)16-18-2-4-20(5-3-18)26(27,28)29/h2-10,13-15,22H,11-12,16-17H2,1H3
InChIKeyCZRWIMISKCDUPA-UHFFFAOYSA-N
MW515.56 g/mol
LogP5.10
Rot. Bonds6

About 5-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxy-2-pyridinyl]indole

5-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxy-2-pyridinyl]indole (PubChem CID 67616130) has the molecular formula C26H24F3N3O3S and a molecular weight of 515.56 g/mol. Its IUPAC name is 5-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxy-2-pyridinyl]indole.

Molecular Properties

Compound Name5-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxy-2-pyridinyl]indole
PubChem CID67616130
Molecular FormulaC26H24F3N3O3S
Molecular Weight515.56 g/mol
Exact Mass515.15
IUPAC Name5-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxy-2-pyridinyl]indole
SMILESCS(=O)(=O)c1ccc2c(ccn2-c2ccc(OC3CCN(Cc4ccc(C(F)(F)F)cc4)C3)cn2)c1
InChIInChI=1S/C26H24F3N3O3S/c1-36(33,34)23-7-8-24-19(14-23)10-13-32(24)25-9-6-21(15-30-25)35-22-11-12-31(17-22)16-18-2-4-20(5-3-18)26(27,28)29/h2-10,13-15,22H,11-12,16-17H2,1H3
InChIKeyCZRWIMISKCDUPA-UHFFFAOYSA-N
XLogP5.10
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.56
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxy-2-pyridinyl]indole?
The IUPAC name of 5-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxy-2-pyridinyl]indole (CID 67616130) is 5-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxy-2-pyridinyl]indole.
What is the SMILES notation for 5-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxy-2-pyridinyl]indole?
The canonical SMILES for 5-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxy-2-pyridinyl]indole is CS(=O)(=O)c1ccc2c(ccn2-c2ccc(OC3CCN(Cc4ccc(C(F)(F)F)cc4)C3)cn2)c1.
What is the InChIKey of 5-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxy-2-pyridinyl]indole?
The InChIKey is CZRWIMISKCDUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O3S/c1-36(33,34)23-7-8-24-19(14-23)10-13-32(24)25-9-6-21(15-30-25)35-22-11-12-31(17-22)16-18-2-4-20(5-3-18)26(27,28)29/h2-10,13-15,22H,11-12,16-17H2,1H3.
What are the key properties of 5-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxy-2-pyridinyl]indole?
5-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxy-2-pyridinyl]indole has a molecular weight of 515.56 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxy-2-pyridinyl]indole is sourced from PubChem (CID 67616130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).