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

C27H30N2O5S — CID 56646318

IUPAC2-[2,6,6-trimethyl-3-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-4-oxo-5,7-dihydroindol-1-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2Cc2c3c(n(CC(=O)O)c2C)CC(C)(C)CC3=O)cc1
InChIInChI=1S/C27H30N2O5S/c1-17-9-11-20(12-10-17)35(33,34)28-22-8-6-5-7-19(22)13-21-18(2)29(16-25(31)32)23-14-27(3,4)15-24(30)26(21)23/h5-12,28H,13-16H2,1-4H3,(H,31,32)
InChIKeyLOQPQWHZEGYMHU-UHFFFAOYSA-N
MW494.61 g/mol
LogP4.74
Rot. Bonds7

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

2-[2,6,6-trimethyl-3-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-4-oxo-5,7-dihydroindol-1-yl]acetic acid (PubChem CID 56646318) has the molecular formula C27H30N2O5S and a molecular weight of 494.61 g/mol. Its IUPAC name is 2-[2,6,6-trimethyl-3-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-4-oxo-5,7-dihydroindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2,6,6-trimethyl-3-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-4-oxo-5,7-dihydroindol-1-yl]acetic acid
PubChem CID56646318
Molecular FormulaC27H30N2O5S
Molecular Weight494.61 g/mol
Exact Mass494.19
IUPAC Name2-[2,6,6-trimethyl-3-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-4-oxo-5,7-dihydroindol-1-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2Cc2c3c(n(CC(=O)O)c2C)CC(C)(C)CC3=O)cc1
InChIInChI=1S/C27H30N2O5S/c1-17-9-11-20(12-10-17)35(33,34)28-22-8-6-5-7-19(22)13-21-18(2)29(16-25(31)32)23-14-27(3,4)15-24(30)26(21)23/h5-12,28H,13-16H2,1-4H3,(H,31,32)
InChIKeyLOQPQWHZEGYMHU-UHFFFAOYSA-N
XLogP4.74
TPSA105.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2,6,6-trimethyl-3-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-4-oxo-5,7-dihydroindol-1-yl]acetate
CID 86697486
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-[[2-(benzenesulfonamido)-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid
CID 56646747
2-[2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetic acid
CID 45255834
2-[3-[[2-(benzenesulfonyl)-3-pyridinyl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid
CID 56645518
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
ethyl 2-[(4E)-2,6,6-trimethyl-4-phenylmethoxyimino-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetate;2-[2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetic acid;2-[(4E)-2,6,6-trimethyl-4-phenylmethoxyimino-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetic acid
CID 172973081
2-[2,5,5,6,6-pentamethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-7H-indol-1-yl]acetic acid
CID 45254426
2-[3-[2-hydroxy-1-(2-pyrrolidin-1-ylsulfonylphenyl)ethyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid
CID 90860962
2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-1-(2-propan-2-yloxyprop-2-enyl)-5,7-dihydroindol-4-one
CID 89081627
1,3-bis[2-[(4-methylphenyl)sulfonylamino]phenyl]urea
CID 170548847

Frequently Asked Questions

What is the IUPAC name of 2-[2,6,6-trimethyl-3-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-4-oxo-5,7-dihydroindol-1-yl]acetic acid?
The IUPAC name of 2-[2,6,6-trimethyl-3-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-4-oxo-5,7-dihydroindol-1-yl]acetic acid (CID 56646318) is 2-[2,6,6-trimethyl-3-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-4-oxo-5,7-dihydroindol-1-yl]acetic acid.
What is the SMILES notation for 2-[2,6,6-trimethyl-3-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-4-oxo-5,7-dihydroindol-1-yl]acetic acid?
The canonical SMILES for 2-[2,6,6-trimethyl-3-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-4-oxo-5,7-dihydroindol-1-yl]acetic acid is Cc1ccc(S(=O)(=O)Nc2ccccc2Cc2c3c(n(CC(=O)O)c2C)CC(C)(C)CC3=O)cc1.
What is the InChIKey of 2-[2,6,6-trimethyl-3-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-4-oxo-5,7-dihydroindol-1-yl]acetic acid?
The InChIKey is LOQPQWHZEGYMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5S/c1-17-9-11-20(12-10-17)35(33,34)28-22-8-6-5-7-19(22)13-21-18(2)29(16-25(31)32)23-14-27(3,4)15-24(30)26(21)23/h5-12,28H,13-16H2,1-4H3,(H,31,32).
What are the key properties of 2-[2,6,6-trimethyl-3-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-4-oxo-5,7-dihydroindol-1-yl]acetic acid?
2-[2,6,6-trimethyl-3-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-4-oxo-5,7-dihydroindol-1-yl]acetic acid has a molecular weight of 494.61 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6,6-trimethyl-3-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-4-oxo-5,7-dihydroindol-1-yl]acetic acid is sourced from PubChem (CID 56646318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).