2-[10-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-6-yl]acetic acid

C23H22F3NO4S — CID 138658795

IUPAC2-[10-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-6-yl]acetic acid
SMILESCS(=O)(=O)c1ccc(Cc2c3n(c4ccccc24)C(CC(=O)O)CCC3)c(C(F)(F)F)c1
InChIInChI=1S/C23H22F3NO4S/c1-32(30,31)16-10-9-14(19(13-16)23(24,25)26)11-18-17-6-2-3-7-20(17)27-15(12-22(28)29)5-4-8-21(18)27/h2-3,6-7,9-10,13,15H,4-5,8,11-12H2,1H3,(H,28,29)
InChIKeyVRCIHMUNUSSMJI-UHFFFAOYSA-N
MW465.49 g/mol
LogP5.01
Rot. Bonds5

About 2-[10-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-6-yl]acetic acid

2-[10-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-6-yl]acetic acid (PubChem CID 138658795) has the molecular formula C23H22F3NO4S and a molecular weight of 465.49 g/mol. Its IUPAC name is 2-[10-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-6-yl]acetic acid.

Molecular Properties

Compound Name2-[10-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-6-yl]acetic acid
PubChem CID138658795
Molecular FormulaC23H22F3NO4S
Molecular Weight465.49 g/mol
Exact Mass465.12
IUPAC Name2-[10-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-6-yl]acetic acid
SMILESCS(=O)(=O)c1ccc(Cc2c3n(c4ccccc24)C(CC(=O)O)CCC3)c(C(F)(F)F)c1
InChIInChI=1S/C23H22F3NO4S/c1-32(30,31)16-10-9-14(19(13-16)23(24,25)26)11-18-17-6-2-3-7-20(17)27-15(12-22(28)29)5-4-8-21(18)27/h2-3,6-7,9-10,13,15H,4-5,8,11-12H2,1H3,(H,28,29)
InChIKeyVRCIHMUNUSSMJI-UHFFFAOYSA-N
XLogP5.01
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.49
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[10-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-6-yl]acetic acid?
The IUPAC name of 2-[10-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-6-yl]acetic acid (CID 138658795) is 2-[10-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-6-yl]acetic acid.
What is the SMILES notation for 2-[10-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-6-yl]acetic acid?
The canonical SMILES for 2-[10-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-6-yl]acetic acid is CS(=O)(=O)c1ccc(Cc2c3n(c4ccccc24)C(CC(=O)O)CCC3)c(C(F)(F)F)c1.
What is the InChIKey of 2-[10-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-6-yl]acetic acid?
The InChIKey is VRCIHMUNUSSMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO4S/c1-32(30,31)16-10-9-14(19(13-16)23(24,25)26)11-18-17-6-2-3-7-20(17)27-15(12-22(28)29)5-4-8-21(18)27/h2-3,6-7,9-10,13,15H,4-5,8,11-12H2,1H3,(H,28,29).
What are the key properties of 2-[10-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-6-yl]acetic acid?
2-[10-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-6-yl]acetic acid has a molecular weight of 465.49 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-6-yl]acetic acid is sourced from PubChem (CID 138658795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).