propan-2-yl 2-[2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-4-oxo-5,7-dihydroindol-1-yl]acetate

C27H36N2O6S — CID 45256744

IUPACpropan-2-yl 2-[2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-4-oxo-5,7-dihydroindol-1-yl]acetate
SMILESCc1c(Cc2ccccc2S(=O)(=O)N2CCOCC2)c2c(n1CC(=O)OC(C)C)CC(C)(C)CC2=O
InChIInChI=1S/C27H36N2O6S/c1-18(2)35-25(31)17-29-19(3)21(26-22(29)15-27(4,5)16-23(26)30)14-20-8-6-7-9-24(20)36(32,33)28-10-12-34-13-11-28/h6-9,18H,10-17H2,1-5H3
InChIKeyCNEOYVUXLBDKJX-UHFFFAOYSA-N
MW516.66 g/mol
LogP3.51
Rot. Bonds7

About propan-2-yl 2-[2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-4-oxo-5,7-dihydroindol-1-yl]acetate

propan-2-yl 2-[2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-4-oxo-5,7-dihydroindol-1-yl]acetate (PubChem CID 45256744) has the molecular formula C27H36N2O6S and a molecular weight of 516.66 g/mol. Its IUPAC name is propan-2-yl 2-[2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-4-oxo-5,7-dihydroindol-1-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-4-oxo-5,7-dihydroindol-1-yl]acetate
PubChem CID45256744
Molecular FormulaC27H36N2O6S
Molecular Weight516.66 g/mol
Exact Mass516.23
IUPAC Namepropan-2-yl 2-[2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-4-oxo-5,7-dihydroindol-1-yl]acetate
SMILESCc1c(Cc2ccccc2S(=O)(=O)N2CCOCC2)c2c(n1CC(=O)OC(C)C)CC(C)(C)CC2=O
InChIInChI=1S/C27H36N2O6S/c1-18(2)35-25(31)17-29-19(3)21(26-22(29)15-27(4,5)16-23(26)30)14-20-8-6-7-9-24(20)36(32,33)28-10-12-34-13-11-28/h6-9,18H,10-17H2,1-5H3
InChIKeyCNEOYVUXLBDKJX-UHFFFAOYSA-N
XLogP3.51
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.66
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-4-oxo-5,7-dihydroindol-1-yl]acetate?
The IUPAC name of propan-2-yl 2-[2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-4-oxo-5,7-dihydroindol-1-yl]acetate (CID 45256744) is propan-2-yl 2-[2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-4-oxo-5,7-dihydroindol-1-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-4-oxo-5,7-dihydroindol-1-yl]acetate?
The canonical SMILES for propan-2-yl 2-[2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-4-oxo-5,7-dihydroindol-1-yl]acetate is Cc1c(Cc2ccccc2S(=O)(=O)N2CCOCC2)c2c(n1CC(=O)OC(C)C)CC(C)(C)CC2=O.
What is the InChIKey of propan-2-yl 2-[2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-4-oxo-5,7-dihydroindol-1-yl]acetate?
The InChIKey is CNEOYVUXLBDKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O6S/c1-18(2)35-25(31)17-29-19(3)21(26-22(29)15-27(4,5)16-23(26)30)14-20-8-6-7-9-24(20)36(32,33)28-10-12-34-13-11-28/h6-9,18H,10-17H2,1-5H3.
What are the key properties of propan-2-yl 2-[2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-4-oxo-5,7-dihydroindol-1-yl]acetate?
propan-2-yl 2-[2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-4-oxo-5,7-dihydroindol-1-yl]acetate has a molecular weight of 516.66 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-4-oxo-5,7-dihydroindol-1-yl]acetate is sourced from PubChem (CID 45256744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).