4-[1-(2,3-dihydro-1H-indol-5-ylsulfonyl)-5-(trifluoromethyl)indol-2-yl]butanoic acid

C21H19F3N2O4S — CID 68677412

IUPAC4-[1-(2,3-dihydro-1H-indol-5-ylsulfonyl)-5-(trifluoromethyl)indol-2-yl]butanoic acid
SMILESO=C(O)CCCc1cc2cc(C(F)(F)F)ccc2n1S(=O)(=O)c1ccc2c(c1)CCN2
InChIInChI=1S/C21H19F3N2O4S/c22-21(23,24)15-4-7-19-14(10-15)11-16(2-1-3-20(27)28)26(19)31(29,30)17-5-6-18-13(12-17)8-9-25-18/h4-7,10-12,25H,1-3,8-9H2,(H,27,28)
InChIKeyXWPDUXGEHAQRMX-UHFFFAOYSA-N
MW452.45 g/mol
LogP4.27
Rot. Bonds6

About 4-[1-(2,3-dihydro-1H-indol-5-ylsulfonyl)-5-(trifluoromethyl)indol-2-yl]butanoic acid

4-[1-(2,3-dihydro-1H-indol-5-ylsulfonyl)-5-(trifluoromethyl)indol-2-yl]butanoic acid (PubChem CID 68677412) has the molecular formula C21H19F3N2O4S and a molecular weight of 452.45 g/mol. Its IUPAC name is 4-[1-(2,3-dihydro-1H-indol-5-ylsulfonyl)-5-(trifluoromethyl)indol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[1-(2,3-dihydro-1H-indol-5-ylsulfonyl)-5-(trifluoromethyl)indol-2-yl]butanoic acid
PubChem CID68677412
Molecular FormulaC21H19F3N2O4S
Molecular Weight452.45 g/mol
Exact Mass452.10
IUPAC Name4-[1-(2,3-dihydro-1H-indol-5-ylsulfonyl)-5-(trifluoromethyl)indol-2-yl]butanoic acid
SMILESO=C(O)CCCc1cc2cc(C(F)(F)F)ccc2n1S(=O)(=O)c1ccc2c(c1)CCN2
InChIInChI=1S/C21H19F3N2O4S/c22-21(23,24)15-4-7-19-14(10-15)11-16(2-1-3-20(27)28)26(19)31(29,30)17-5-6-18-13(12-17)8-9-25-18/h4-7,10-12,25H,1-3,8-9H2,(H,27,28)
InChIKeyXWPDUXGEHAQRMX-UHFFFAOYSA-N
XLogP4.27
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,3-dihydro-1H-indol-5-ylsulfonyl)-5-(trifluoromethyl)indol-2-yl]butanoic acid?
The IUPAC name of 4-[1-(2,3-dihydro-1H-indol-5-ylsulfonyl)-5-(trifluoromethyl)indol-2-yl]butanoic acid (CID 68677412) is 4-[1-(2,3-dihydro-1H-indol-5-ylsulfonyl)-5-(trifluoromethyl)indol-2-yl]butanoic acid.
What is the SMILES notation for 4-[1-(2,3-dihydro-1H-indol-5-ylsulfonyl)-5-(trifluoromethyl)indol-2-yl]butanoic acid?
The canonical SMILES for 4-[1-(2,3-dihydro-1H-indol-5-ylsulfonyl)-5-(trifluoromethyl)indol-2-yl]butanoic acid is O=C(O)CCCc1cc2cc(C(F)(F)F)ccc2n1S(=O)(=O)c1ccc2c(c1)CCN2.
What is the InChIKey of 4-[1-(2,3-dihydro-1H-indol-5-ylsulfonyl)-5-(trifluoromethyl)indol-2-yl]butanoic acid?
The InChIKey is XWPDUXGEHAQRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O4S/c22-21(23,24)15-4-7-19-14(10-15)11-16(2-1-3-20(27)28)26(19)31(29,30)17-5-6-18-13(12-17)8-9-25-18/h4-7,10-12,25H,1-3,8-9H2,(H,27,28).
What are the key properties of 4-[1-(2,3-dihydro-1H-indol-5-ylsulfonyl)-5-(trifluoromethyl)indol-2-yl]butanoic acid?
4-[1-(2,3-dihydro-1H-indol-5-ylsulfonyl)-5-(trifluoromethyl)indol-2-yl]butanoic acid has a molecular weight of 452.45 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,3-dihydro-1H-indol-5-ylsulfonyl)-5-(trifluoromethyl)indol-2-yl]butanoic acid is sourced from PubChem (CID 68677412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).