4-[2-[3,5-dichloro-2-oxo-6-[[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]methyl]-1-pyridinyl]ethyl]benzoic acid

C24H19Cl2F3N2O4 — CID 44553655

IUPAC4-[2-[3,5-dichloro-2-oxo-6-[[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]methyl]-1-pyridinyl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCn2c(CN3CCc4ccc(OC(F)(F)F)cc43)c(Cl)cc(Cl)c2=O)cc1
InChIInChI=1S/C24H19Cl2F3N2O4/c25-18-12-19(26)22(32)31(10-7-14-1-3-16(4-2-14)23(33)34)21(18)13-30-9-8-15-5-6-17(11-20(15)30)35-24(27,28)29/h1-6,11-12H,7-10,13H2,(H,33,34)
InChIKeyVNDGMTAQGZFUTN-UHFFFAOYSA-N
MW527.33 g/mol
LogP5.56
Rot. Bonds7

About 4-[2-[3,5-dichloro-2-oxo-6-[[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]methyl]-1-pyridinyl]ethyl]benzoic acid

4-[2-[3,5-dichloro-2-oxo-6-[[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]methyl]-1-pyridinyl]ethyl]benzoic acid (PubChem CID 44553655) has the molecular formula C24H19Cl2F3N2O4 and a molecular weight of 527.33 g/mol. Its IUPAC name is 4-[2-[3,5-dichloro-2-oxo-6-[[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]methyl]-1-pyridinyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[3,5-dichloro-2-oxo-6-[[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]methyl]-1-pyridinyl]ethyl]benzoic acid
PubChem CID44553655
Molecular FormulaC24H19Cl2F3N2O4
Molecular Weight527.33 g/mol
Exact Mass526.07
IUPAC Name4-[2-[3,5-dichloro-2-oxo-6-[[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]methyl]-1-pyridinyl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCn2c(CN3CCc4ccc(OC(F)(F)F)cc43)c(Cl)cc(Cl)c2=O)cc1
InChIInChI=1S/C24H19Cl2F3N2O4/c25-18-12-19(26)22(32)31(10-7-14-1-3-16(4-2-14)23(33)34)21(18)13-30-9-8-15-5-6-17(11-20(15)30)35-24(27,28)29/h1-6,11-12H,7-10,13H2,(H,33,34)
InChIKeyVNDGMTAQGZFUTN-UHFFFAOYSA-N
XLogP5.56
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.33
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3,5-dichloro-2-oxo-6-[[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]methyl]-1-pyridinyl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[3,5-dichloro-2-oxo-6-[[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]methyl]-1-pyridinyl]ethyl]benzoic acid (CID 44553655) is 4-[2-[3,5-dichloro-2-oxo-6-[[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]methyl]-1-pyridinyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[3,5-dichloro-2-oxo-6-[[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]methyl]-1-pyridinyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[3,5-dichloro-2-oxo-6-[[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]methyl]-1-pyridinyl]ethyl]benzoic acid is O=C(O)c1ccc(CCn2c(CN3CCc4ccc(OC(F)(F)F)cc43)c(Cl)cc(Cl)c2=O)cc1.
What is the InChIKey of 4-[2-[3,5-dichloro-2-oxo-6-[[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]methyl]-1-pyridinyl]ethyl]benzoic acid?
The InChIKey is VNDGMTAQGZFUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2F3N2O4/c25-18-12-19(26)22(32)31(10-7-14-1-3-16(4-2-14)23(33)34)21(18)13-30-9-8-15-5-6-17(11-20(15)30)35-24(27,28)29/h1-6,11-12H,7-10,13H2,(H,33,34).
What are the key properties of 4-[2-[3,5-dichloro-2-oxo-6-[[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]methyl]-1-pyridinyl]ethyl]benzoic acid?
4-[2-[3,5-dichloro-2-oxo-6-[[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]methyl]-1-pyridinyl]ethyl]benzoic acid has a molecular weight of 527.33 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3,5-dichloro-2-oxo-6-[[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]methyl]-1-pyridinyl]ethyl]benzoic acid is sourced from PubChem (CID 44553655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).