2-[8-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid

C21H20F3N3O4S — CID 46195156

IUPAC2-[8-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid
SMILESCN(C1CCc2c(c3ncccc3n2CC(=O)O)C1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H20F3N3O4S/c1-26(32(30,31)15-7-4-13(5-8-15)21(22,23)24)14-6-9-17-16(11-14)20-18(3-2-10-25-20)27(17)12-19(28)29/h2-5,7-8,10,14H,6,9,11-12H2,1H3,(H,28,29)
InChIKeyDZQDGXVRUJAOSH-UHFFFAOYSA-N
MW467.47 g/mol
LogP3.32
Rot. Bonds5

About 2-[8-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid

2-[8-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid (PubChem CID 46195156) has the molecular formula C21H20F3N3O4S and a molecular weight of 467.47 g/mol. Its IUPAC name is 2-[8-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[8-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid
PubChem CID46195156
Molecular FormulaC21H20F3N3O4S
Molecular Weight467.47 g/mol
Exact Mass467.11
IUPAC Name2-[8-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid
SMILESCN(C1CCc2c(c3ncccc3n2CC(=O)O)C1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H20F3N3O4S/c1-26(32(30,31)15-7-4-13(5-8-15)21(22,23)24)14-6-9-17-16(11-14)20-18(3-2-10-25-20)27(17)12-19(28)29/h2-5,7-8,10,14H,6,9,11-12H2,1H3,(H,28,29)
InChIKeyDZQDGXVRUJAOSH-UHFFFAOYSA-N
XLogP3.32
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid?
The IUPAC name of 2-[8-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid (CID 46195156) is 2-[8-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid.
What is the SMILES notation for 2-[8-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid?
The canonical SMILES for 2-[8-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid is CN(C1CCc2c(c3ncccc3n2CC(=O)O)C1)S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[8-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid?
The InChIKey is DZQDGXVRUJAOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O4S/c1-26(32(30,31)15-7-4-13(5-8-15)21(22,23)24)14-6-9-17-16(11-14)20-18(3-2-10-25-20)27(17)12-19(28)29/h2-5,7-8,10,14H,6,9,11-12H2,1H3,(H,28,29).
What are the key properties of 2-[8-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid?
2-[8-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid has a molecular weight of 467.47 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid is sourced from PubChem (CID 46195156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).