4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylindol-5-yl)methyl]sulfamoyl]benzoic acid

C23H17ClF3N3O4S — CID 56953179

IUPAC4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylindol-5-yl)methyl]sulfamoyl]benzoic acid
SMILESCn1ccc2cc(CN(c3ncc(C(F)(F)F)cc3Cl)S(=O)(=O)c3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C23H17ClF3N3O4S/c1-29-9-8-16-10-14(2-7-20(16)29)13-30(21-19(24)11-17(12-28-21)23(25,26)27)35(33,34)18-5-3-15(4-6-18)22(31)32/h2-12H,13H2,1H3,(H,31,32)
InChIKeyRFVLVHHXVHURMD-UHFFFAOYSA-N
MW523.92 g/mol
LogP5.34
Rot. Bonds6

About 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylindol-5-yl)methyl]sulfamoyl]benzoic acid

4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylindol-5-yl)methyl]sulfamoyl]benzoic acid (PubChem CID 56953179) has the molecular formula C23H17ClF3N3O4S and a molecular weight of 523.92 g/mol. Its IUPAC name is 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylindol-5-yl)methyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylindol-5-yl)methyl]sulfamoyl]benzoic acid
PubChem CID56953179
Molecular FormulaC23H17ClF3N3O4S
Molecular Weight523.92 g/mol
Exact Mass523.06
IUPAC Name4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylindol-5-yl)methyl]sulfamoyl]benzoic acid
SMILESCn1ccc2cc(CN(c3ncc(C(F)(F)F)cc3Cl)S(=O)(=O)c3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C23H17ClF3N3O4S/c1-29-9-8-16-10-14(2-7-20(16)29)13-30(21-19(24)11-17(12-28-21)23(25,26)27)35(33,34)18-5-3-15(4-6-18)22(31)32/h2-12H,13H2,1H3,(H,31,32)
InChIKeyRFVLVHHXVHURMD-UHFFFAOYSA-N
XLogP5.34
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.92
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylindol-5-yl)methyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylindol-5-yl)methyl]sulfamoyl]benzoic acid (CID 56953179) is 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylindol-5-yl)methyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylindol-5-yl)methyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylindol-5-yl)methyl]sulfamoyl]benzoic acid is Cn1ccc2cc(CN(c3ncc(C(F)(F)F)cc3Cl)S(=O)(=O)c3ccc(C(=O)O)cc3)ccc21.
What is the InChIKey of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylindol-5-yl)methyl]sulfamoyl]benzoic acid?
The InChIKey is RFVLVHHXVHURMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N3O4S/c1-29-9-8-16-10-14(2-7-20(16)29)13-30(21-19(24)11-17(12-28-21)23(25,26)27)35(33,34)18-5-3-15(4-6-18)22(31)32/h2-12H,13H2,1H3,(H,31,32).
What are the key properties of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylindol-5-yl)methyl]sulfamoyl]benzoic acid?
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylindol-5-yl)methyl]sulfamoyl]benzoic acid has a molecular weight of 523.92 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylindol-5-yl)methyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 56953179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).