2-[3-[[2-(benzenesulfonamido)-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid

C28H29F3N2O6S — CID 56646747

IUPAC2-[3-[[2-(benzenesulfonamido)-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid
SMILESCc1c(Cc2cc(OCC(F)(F)F)ccc2NS(=O)(=O)c2ccccc2)c2c(n1CC(=O)O)CC(C)(C)CC2=O
InChIInChI=1S/C28H29F3N2O6S/c1-17-21(26-23(33(17)15-25(35)36)13-27(2,3)14-24(26)34)12-18-11-19(39-16-28(29,30)31)9-10-22(18)32-40(37,38)20-7-5-4-6-8-20/h4-11,32H,12-16H2,1-3H3,(H,35,36)
InChIKeyWNTMBMQKTCSLQU-UHFFFAOYSA-N
MW578.61 g/mol
LogP5.37
Rot. Bonds9

About 2-[3-[[2-(benzenesulfonamido)-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid

2-[3-[[2-(benzenesulfonamido)-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid (PubChem CID 56646747) has the molecular formula C28H29F3N2O6S and a molecular weight of 578.61 g/mol. Its IUPAC name is 2-[3-[[2-(benzenesulfonamido)-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-(benzenesulfonamido)-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid
PubChem CID56646747
Molecular FormulaC28H29F3N2O6S
Molecular Weight578.61 g/mol
Exact Mass578.17
IUPAC Name2-[3-[[2-(benzenesulfonamido)-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid
SMILESCc1c(Cc2cc(OCC(F)(F)F)ccc2NS(=O)(=O)c2ccccc2)c2c(n1CC(=O)O)CC(C)(C)CC2=O
InChIInChI=1S/C28H29F3N2O6S/c1-17-21(26-23(33(17)15-25(35)36)13-27(2,3)14-24(26)34)12-18-11-19(39-16-28(29,30)31)9-10-22(18)32-40(37,38)20-7-5-4-6-8-20/h4-11,32H,12-16H2,1-3H3,(H,35,36)
InChIKeyWNTMBMQKTCSLQU-UHFFFAOYSA-N
XLogP5.37
TPSA114.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.61
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2,6,6-trimethyl-3-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-4-oxo-5,7-dihydroindol-1-yl]acetic acid
CID 56646318
ethyl 2-[2,6,6-trimethyl-3-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-4-oxo-5,7-dihydroindol-1-yl]acetate
CID 86697486
2-[3-[[2-(benzenesulfonyl)-3-pyridinyl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid
CID 56645518
2-[2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetic acid
CID 45255834
2-[2,6,6-trimethyl-3-[[2-(morpholin-4-ylsulfonylamino)phenyl]methyl]-4-oxo-5,7-dihydroindol-1-yl]acetic acid
CID 56643871
2-[3-[[3-(benzenesulfonyl)thiophen-2-yl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid
CID 56643671
2-[(4E)-2,6,6-trimethyl-4-phenylmethoxyimino-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetic acid
CID 56646532
2-[2,5,5,6,6-pentamethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-7H-indol-1-yl]acetic acid
CID 45254426
2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-1-(2-propan-2-yloxyprop-2-enyl)-5,7-dihydroindol-4-one
CID 89081627
2-[3-[[2-(benzenesulfonyl)-5-cyanophenyl]methyl]-2-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]acetic acid
CID 71471467
2-(2,6,6-trimethyl-4-oxo-1-phenyl-5,7-dihydroindol-3-yl)acetic acid
CID 5298292
2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetic acid
CID 12072027

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(benzenesulfonamido)-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid?
The IUPAC name of 2-[3-[[2-(benzenesulfonamido)-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid (CID 56646747) is 2-[3-[[2-(benzenesulfonamido)-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[2-(benzenesulfonamido)-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[2-(benzenesulfonamido)-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid is Cc1c(Cc2cc(OCC(F)(F)F)ccc2NS(=O)(=O)c2ccccc2)c2c(n1CC(=O)O)CC(C)(C)CC2=O.
What is the InChIKey of 2-[3-[[2-(benzenesulfonamido)-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid?
The InChIKey is WNTMBMQKTCSLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N2O6S/c1-17-21(26-23(33(17)15-25(35)36)13-27(2,3)14-24(26)34)12-18-11-19(39-16-28(29,30)31)9-10-22(18)32-40(37,38)20-7-5-4-6-8-20/h4-11,32H,12-16H2,1-3H3,(H,35,36).
What are the key properties of 2-[3-[[2-(benzenesulfonamido)-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid?
2-[3-[[2-(benzenesulfonamido)-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid has a molecular weight of 578.61 g/mol, XLogP of 5.37, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(benzenesulfonamido)-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid is sourced from PubChem (CID 56646747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).