1-[4-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-2-pyridinyl]ethanesulfonic acid

C23H18F3N3O5S — CID 142709591

IUPAC1-[4-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-2-pyridinyl]ethanesulfonic acid
SMILESCC(c1cc(Oc2ccc3c(ccn3C(=O)Nc3cccc(C(F)(F)F)c3)c2)ccn1)S(=O)(=O)O
InChIInChI=1S/C23H18F3N3O5S/c1-14(35(31,32)33)20-13-19(7-9-27-20)34-18-5-6-21-15(11-18)8-10-29(21)22(30)28-17-4-2-3-16(12-17)23(24,25)26/h2-14H,1H3,(H,28,30)(H,31,32,33)
InChIKeyFXNDAFVLRUXABF-UHFFFAOYSA-N
MW505.47 g/mol
LogP5.88
Rot. Bonds5

About 1-[4-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-2-pyridinyl]ethanesulfonic acid

1-[4-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-2-pyridinyl]ethanesulfonic acid (PubChem CID 142709591) has the molecular formula C23H18F3N3O5S and a molecular weight of 505.47 g/mol. Its IUPAC name is 1-[4-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-2-pyridinyl]ethanesulfonic acid.

Molecular Properties

Compound Name1-[4-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-2-pyridinyl]ethanesulfonic acid
PubChem CID142709591
Molecular FormulaC23H18F3N3O5S
Molecular Weight505.47 g/mol
Exact Mass505.09
IUPAC Name1-[4-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-2-pyridinyl]ethanesulfonic acid
SMILESCC(c1cc(Oc2ccc3c(ccn3C(=O)Nc3cccc(C(F)(F)F)c3)c2)ccn1)S(=O)(=O)O
InChIInChI=1S/C23H18F3N3O5S/c1-14(35(31,32)33)20-13-19(7-9-27-20)34-18-5-6-21-15(11-18)8-10-29(21)22(30)28-17-4-2-3-16(12-17)23(24,25)26/h2-14H,1H3,(H,28,30)(H,31,32,33)
InChIKeyFXNDAFVLRUXABF-UHFFFAOYSA-N
XLogP5.88
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.47
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-[(2-amino-4-pyridinyl)oxy]-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 70877308
5-[[2-[(2-hydroxyethylamino)methyl]-4-pyridinyl]oxy]-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 59394192
5-[2-[2-(propan-2-ylamino)ethyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 59394583
5-(5,7-dihydrothieno[3,4-d]pyrimidin-4-yloxy)-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 59394425
5-[6-[(2-methylsulfonylethylamino)methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 59394221
5-[6-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 59394305
5-[(6-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)oxy]-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 59394590
5-[6-[[4-(methanesulfinamido)piperidin-1-yl]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 147359804
5-[6-[[acetyl(pyrrolidin-3-yl)amino]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 59394774
5-[6-[[(1R)-3-acetyl-3,7-diazabicyclo[4.1.0]heptan-7-yl]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 89056231
5-[6-[(3-carbamoylpyrrolidin-1-yl)methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 59394341
5-[6-[[2-(2-oxopiperidin-1-yl)ethylamino]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 59394317

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-2-pyridinyl]ethanesulfonic acid?
The IUPAC name of 1-[4-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-2-pyridinyl]ethanesulfonic acid (CID 142709591) is 1-[4-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-2-pyridinyl]ethanesulfonic acid.
What is the SMILES notation for 1-[4-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-2-pyridinyl]ethanesulfonic acid?
The canonical SMILES for 1-[4-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-2-pyridinyl]ethanesulfonic acid is CC(c1cc(Oc2ccc3c(ccn3C(=O)Nc3cccc(C(F)(F)F)c3)c2)ccn1)S(=O)(=O)O.
What is the InChIKey of 1-[4-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-2-pyridinyl]ethanesulfonic acid?
The InChIKey is FXNDAFVLRUXABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O5S/c1-14(35(31,32)33)20-13-19(7-9-27-20)34-18-5-6-21-15(11-18)8-10-29(21)22(30)28-17-4-2-3-16(12-17)23(24,25)26/h2-14H,1H3,(H,28,30)(H,31,32,33).
What are the key properties of 1-[4-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-2-pyridinyl]ethanesulfonic acid?
1-[4-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-2-pyridinyl]ethanesulfonic acid has a molecular weight of 505.47 g/mol, XLogP of 5.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-2-pyridinyl]ethanesulfonic acid is sourced from PubChem (CID 142709591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).