2-[5,5-difluoro-2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-4,7-dihydroindol-1-yl]acetic acid

C24H30F2N2O5S — CID 45254225

IUPAC2-[5,5-difluoro-2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-4,7-dihydroindol-1-yl]acetic acid
SMILESCc1c(Cc2ccccc2S(=O)(=O)N2CCOCC2)c2c(n1CC(=O)O)CC(C)(C)C(F)(F)C2
InChIInChI=1S/C24H30F2N2O5S/c1-16-18(19-13-24(25,26)23(2,3)14-20(19)28(16)15-22(29)30)12-17-6-4-5-7-21(17)34(31,32)27-8-10-33-11-9-27/h4-7H,8-15H2,1-3H3,(H,29,30)
InChIKeyHYWJXYHMOGLFJB-UHFFFAOYSA-N
MW496.58 g/mol
LogP3.25
Rot. Bonds6

About 2-[5,5-difluoro-2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-4,7-dihydroindol-1-yl]acetic acid

2-[5,5-difluoro-2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-4,7-dihydroindol-1-yl]acetic acid (PubChem CID 45254225) has the molecular formula C24H30F2N2O5S and a molecular weight of 496.58 g/mol. Its IUPAC name is 2-[5,5-difluoro-2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-4,7-dihydroindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5,5-difluoro-2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-4,7-dihydroindol-1-yl]acetic acid
PubChem CID45254225
Molecular FormulaC24H30F2N2O5S
Molecular Weight496.58 g/mol
Exact Mass496.18
IUPAC Name2-[5,5-difluoro-2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-4,7-dihydroindol-1-yl]acetic acid
SMILESCc1c(Cc2ccccc2S(=O)(=O)N2CCOCC2)c2c(n1CC(=O)O)CC(C)(C)C(F)(F)C2
InChIInChI=1S/C24H30F2N2O5S/c1-16-18(19-13-24(25,26)23(2,3)14-20(19)28(16)15-22(29)30)12-17-6-4-5-7-21(17)34(31,32)27-8-10-33-11-9-27/h4-7H,8-15H2,1-3H3,(H,29,30)
InChIKeyHYWJXYHMOGLFJB-UHFFFAOYSA-N
XLogP3.25
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.58
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5,5-difluoro-2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-4,7-dihydroindol-1-yl]acetic acid?
The IUPAC name of 2-[5,5-difluoro-2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-4,7-dihydroindol-1-yl]acetic acid (CID 45254225) is 2-[5,5-difluoro-2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-4,7-dihydroindol-1-yl]acetic acid.
What is the SMILES notation for 2-[5,5-difluoro-2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-4,7-dihydroindol-1-yl]acetic acid?
The canonical SMILES for 2-[5,5-difluoro-2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-4,7-dihydroindol-1-yl]acetic acid is Cc1c(Cc2ccccc2S(=O)(=O)N2CCOCC2)c2c(n1CC(=O)O)CC(C)(C)C(F)(F)C2.
What is the InChIKey of 2-[5,5-difluoro-2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-4,7-dihydroindol-1-yl]acetic acid?
The InChIKey is HYWJXYHMOGLFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N2O5S/c1-16-18(19-13-24(25,26)23(2,3)14-20(19)28(16)15-22(29)30)12-17-6-4-5-7-21(17)34(31,32)27-8-10-33-11-9-27/h4-7H,8-15H2,1-3H3,(H,29,30).
What are the key properties of 2-[5,5-difluoro-2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-4,7-dihydroindol-1-yl]acetic acid?
2-[5,5-difluoro-2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-4,7-dihydroindol-1-yl]acetic acid has a molecular weight of 496.58 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,5-difluoro-2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-4,7-dihydroindol-1-yl]acetic acid is sourced from PubChem (CID 45254225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).