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

C24H31N3O6S — CID 56643871

IUPAC2-[2,6,6-trimethyl-3-[[2-(morpholin-4-ylsulfonylamino)phenyl]methyl]-4-oxo-5,7-dihydroindol-1-yl]acetic acid
SMILESCc1c(Cc2ccccc2NS(=O)(=O)N2CCOCC2)c2c(n1CC(=O)O)CC(C)(C)CC2=O
InChIInChI=1S/C24H31N3O6S/c1-16-18(23-20(27(16)15-22(29)30)13-24(2,3)14-21(23)28)12-17-6-4-5-7-19(17)25-34(31,32)26-8-10-33-11-9-26/h4-7,25H,8-15H2,1-3H3,(H,29,30)
InChIKeyWWDSQJCFDCHTLQ-UHFFFAOYSA-N
MW489.59 g/mol
LogP2.62
Rot. Bonds7

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

2-[2,6,6-trimethyl-3-[[2-(morpholin-4-ylsulfonylamino)phenyl]methyl]-4-oxo-5,7-dihydroindol-1-yl]acetic acid (PubChem CID 56643871) has the molecular formula C24H31N3O6S and a molecular weight of 489.59 g/mol. Its IUPAC name is 2-[2,6,6-trimethyl-3-[[2-(morpholin-4-ylsulfonylamino)phenyl]methyl]-4-oxo-5,7-dihydroindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2,6,6-trimethyl-3-[[2-(morpholin-4-ylsulfonylamino)phenyl]methyl]-4-oxo-5,7-dihydroindol-1-yl]acetic acid
PubChem CID56643871
Molecular FormulaC24H31N3O6S
Molecular Weight489.59 g/mol
Exact Mass489.19
IUPAC Name2-[2,6,6-trimethyl-3-[[2-(morpholin-4-ylsulfonylamino)phenyl]methyl]-4-oxo-5,7-dihydroindol-1-yl]acetic acid
SMILESCc1c(Cc2ccccc2NS(=O)(=O)N2CCOCC2)c2c(n1CC(=O)O)CC(C)(C)CC2=O
InChIInChI=1S/C24H31N3O6S/c1-16-18(23-20(27(16)15-22(29)30)13-24(2,3)14-21(23)28)12-17-6-4-5-7-19(17)25-34(31,32)26-8-10-33-11-9-26/h4-7,25H,8-15H2,1-3H3,(H,29,30)
InChIKeyWWDSQJCFDCHTLQ-UHFFFAOYSA-N
XLogP2.62
TPSA117.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2,6,6-trimethyl-3-[[2-(morpholin-4-ylsulfonylamino)phenyl]methyl]-4-oxo-5,7-dihydroindol-1-yl]acetic acid with MolForge

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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
2-[2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetic acid
CID 45255834
propan-2-yl 2-[2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-4-oxo-5,7-dihydroindol-1-yl]acetate
CID 45256744
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)-3-pyridinyl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid
CID 56645518
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-[[3-(benzenesulfonyl)thiophen-2-yl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid
CID 56643671
N-[2-(methylaminomethyl)phenyl]morpholine-4-sulfonamide
CID 43606105
2-[2,5,5-trimethyl-3-[[3-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-6,7-dihydro-4H-indol-1-yl]acetic acid
CID 143971585
2-[2,5,5,6,6-pentamethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-7H-indol-1-yl]acetic acid
CID 45254426
2-[(4E)-2,6,6-trimethyl-4-phenylmethoxyimino-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetic acid
CID 56646532
2-[3-cyano-2,5-dimethyl-4-[(2-morpholin-4-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetic acid
CID 67239161

Frequently Asked Questions

What is the IUPAC name of 2-[2,6,6-trimethyl-3-[[2-(morpholin-4-ylsulfonylamino)phenyl]methyl]-4-oxo-5,7-dihydroindol-1-yl]acetic acid?
The IUPAC name of 2-[2,6,6-trimethyl-3-[[2-(morpholin-4-ylsulfonylamino)phenyl]methyl]-4-oxo-5,7-dihydroindol-1-yl]acetic acid (CID 56643871) is 2-[2,6,6-trimethyl-3-[[2-(morpholin-4-ylsulfonylamino)phenyl]methyl]-4-oxo-5,7-dihydroindol-1-yl]acetic acid.
What is the SMILES notation for 2-[2,6,6-trimethyl-3-[[2-(morpholin-4-ylsulfonylamino)phenyl]methyl]-4-oxo-5,7-dihydroindol-1-yl]acetic acid?
The canonical SMILES for 2-[2,6,6-trimethyl-3-[[2-(morpholin-4-ylsulfonylamino)phenyl]methyl]-4-oxo-5,7-dihydroindol-1-yl]acetic acid is Cc1c(Cc2ccccc2NS(=O)(=O)N2CCOCC2)c2c(n1CC(=O)O)CC(C)(C)CC2=O.
What is the InChIKey of 2-[2,6,6-trimethyl-3-[[2-(morpholin-4-ylsulfonylamino)phenyl]methyl]-4-oxo-5,7-dihydroindol-1-yl]acetic acid?
The InChIKey is WWDSQJCFDCHTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O6S/c1-16-18(23-20(27(16)15-22(29)30)13-24(2,3)14-21(23)28)12-17-6-4-5-7-19(17)25-34(31,32)26-8-10-33-11-9-26/h4-7,25H,8-15H2,1-3H3,(H,29,30).
What are the key properties of 2-[2,6,6-trimethyl-3-[[2-(morpholin-4-ylsulfonylamino)phenyl]methyl]-4-oxo-5,7-dihydroindol-1-yl]acetic acid?
2-[2,6,6-trimethyl-3-[[2-(morpholin-4-ylsulfonylamino)phenyl]methyl]-4-oxo-5,7-dihydroindol-1-yl]acetic acid has a molecular weight of 489.59 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6,6-trimethyl-3-[[2-(morpholin-4-ylsulfonylamino)phenyl]methyl]-4-oxo-5,7-dihydroindol-1-yl]acetic acid is sourced from PubChem (CID 56643871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).