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

C29H34N2O5S — CID 86697486

IUPACethyl 2-[2,6,6-trimethyl-3-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-4-oxo-5,7-dihydroindol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(Cc2ccccc2NS(=O)(=O)c2ccc(C)cc2)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C29H34N2O5S/c1-6-36-27(33)18-31-20(3)23(28-25(31)16-29(4,5)17-26(28)32)15-21-9-7-8-10-24(21)30-37(34,35)22-13-11-19(2)12-14-22/h7-14,30H,6,15-18H2,1-5H3
InChIKeyMVHYFLRDIOSRLH-UHFFFAOYSA-N
MW522.67 g/mol
LogP5.21
Rot. Bonds8

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

ethyl 2-[2,6,6-trimethyl-3-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-4-oxo-5,7-dihydroindol-1-yl]acetate (PubChem CID 86697486) has the molecular formula C29H34N2O5S and a molecular weight of 522.67 g/mol. Its IUPAC name is ethyl 2-[2,6,6-trimethyl-3-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-4-oxo-5,7-dihydroindol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2,6,6-trimethyl-3-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-4-oxo-5,7-dihydroindol-1-yl]acetate
PubChem CID86697486
Molecular FormulaC29H34N2O5S
Molecular Weight522.67 g/mol
Exact Mass522.22
IUPAC Nameethyl 2-[2,6,6-trimethyl-3-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-4-oxo-5,7-dihydroindol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(Cc2ccccc2NS(=O)(=O)c2ccc(C)cc2)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C29H34N2O5S/c1-6-36-27(33)18-31-20(3)23(28-25(31)16-29(4,5)17-26(28)32)15-21-9-7-8-10-24(21)30-37(34,35)22-13-11-19(2)12-14-22/h7-14,30H,6,15-18H2,1-5H3
InChIKeyMVHYFLRDIOSRLH-UHFFFAOYSA-N
XLogP5.21
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.67
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,6,6-trimethyl-3-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-4-oxo-5,7-dihydroindol-1-yl]acetate?
The IUPAC name of ethyl 2-[2,6,6-trimethyl-3-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-4-oxo-5,7-dihydroindol-1-yl]acetate (CID 86697486) is ethyl 2-[2,6,6-trimethyl-3-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-4-oxo-5,7-dihydroindol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2,6,6-trimethyl-3-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-4-oxo-5,7-dihydroindol-1-yl]acetate?
The canonical SMILES for ethyl 2-[2,6,6-trimethyl-3-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-4-oxo-5,7-dihydroindol-1-yl]acetate is CCOC(=O)Cn1c(C)c(Cc2ccccc2NS(=O)(=O)c2ccc(C)cc2)c2c1CC(C)(C)CC2=O.
What is the InChIKey of ethyl 2-[2,6,6-trimethyl-3-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-4-oxo-5,7-dihydroindol-1-yl]acetate?
The InChIKey is MVHYFLRDIOSRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O5S/c1-6-36-27(33)18-31-20(3)23(28-25(31)16-29(4,5)17-26(28)32)15-21-9-7-8-10-24(21)30-37(34,35)22-13-11-19(2)12-14-22/h7-14,30H,6,15-18H2,1-5H3.
What are the key properties of ethyl 2-[2,6,6-trimethyl-3-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-4-oxo-5,7-dihydroindol-1-yl]acetate?
ethyl 2-[2,6,6-trimethyl-3-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-4-oxo-5,7-dihydroindol-1-yl]acetate has a molecular weight of 522.67 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,6,6-trimethyl-3-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-4-oxo-5,7-dihydroindol-1-yl]acetate is sourced from PubChem (CID 86697486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).