3-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfonyl-5-phenyl-2,3-dihydroindol-3-yl]propanoic acid

C29H22ClF3N2O5S — CID 71213442

IUPAC3-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfonyl-5-phenyl-2,3-dihydroindol-3-yl]propanoic acid
SMILESO=C(O)CCC1CN(S(=O)(=O)c2ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc2)c2ccc(-c3ccccc3)cc21
InChIInChI=1S/C29H22ClF3N2O5S/c30-25-15-21(29(31,32)33)16-34-28(25)40-22-8-10-23(11-9-22)41(38,39)35-17-20(7-13-27(36)37)24-14-19(6-12-26(24)35)18-4-2-1-3-5-18/h1-6,8-12,14-16,20H,7,13,17H2,(H,36,37)
InChIKeyWAGLVOHPIVPAMC-UHFFFAOYSA-N
MW603.02 g/mol
LogP7.37
Rot. Bonds8

About 3-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfonyl-5-phenyl-2,3-dihydroindol-3-yl]propanoic acid

3-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfonyl-5-phenyl-2,3-dihydroindol-3-yl]propanoic acid (PubChem CID 71213442) has the molecular formula C29H22ClF3N2O5S and a molecular weight of 603.02 g/mol. Its IUPAC name is 3-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfonyl-5-phenyl-2,3-dihydroindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfonyl-5-phenyl-2,3-dihydroindol-3-yl]propanoic acid
PubChem CID71213442
Molecular FormulaC29H22ClF3N2O5S
Molecular Weight603.02 g/mol
Exact Mass602.09
IUPAC Name3-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfonyl-5-phenyl-2,3-dihydroindol-3-yl]propanoic acid
SMILESO=C(O)CCC1CN(S(=O)(=O)c2ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc2)c2ccc(-c3ccccc3)cc21
InChIInChI=1S/C29H22ClF3N2O5S/c30-25-15-21(29(31,32)33)16-34-28(25)40-22-8-10-23(11-9-22)41(38,39)35-17-20(7-13-27(36)37)24-14-19(6-12-26(24)35)18-4-2-1-3-5-18/h1-6,8-12,14-16,20H,7,13,17H2,(H,36,37)
InChIKeyWAGLVOHPIVPAMC-UHFFFAOYSA-N
XLogP7.37
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.02
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfonyl-5-phenyl-2,3-dihydroindol-3-yl]propanoic acid?
The IUPAC name of 3-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfonyl-5-phenyl-2,3-dihydroindol-3-yl]propanoic acid (CID 71213442) is 3-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfonyl-5-phenyl-2,3-dihydroindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfonyl-5-phenyl-2,3-dihydroindol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfonyl-5-phenyl-2,3-dihydroindol-3-yl]propanoic acid is O=C(O)CCC1CN(S(=O)(=O)c2ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc2)c2ccc(-c3ccccc3)cc21.
What is the InChIKey of 3-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfonyl-5-phenyl-2,3-dihydroindol-3-yl]propanoic acid?
The InChIKey is WAGLVOHPIVPAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClF3N2O5S/c30-25-15-21(29(31,32)33)16-34-28(25)40-22-8-10-23(11-9-22)41(38,39)35-17-20(7-13-27(36)37)24-14-19(6-12-26(24)35)18-4-2-1-3-5-18/h1-6,8-12,14-16,20H,7,13,17H2,(H,36,37).
What are the key properties of 3-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfonyl-5-phenyl-2,3-dihydroindol-3-yl]propanoic acid?
3-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfonyl-5-phenyl-2,3-dihydroindol-3-yl]propanoic acid has a molecular weight of 603.02 g/mol, XLogP of 7.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfonyl-5-phenyl-2,3-dihydroindol-3-yl]propanoic acid is sourced from PubChem (CID 71213442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).