2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-1-(2-propan-2-yloxyprop-2-enyl)-5,7-dihydroindol-4-one

C28H38N2O5S — CID 89081627

IUPAC2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-1-(2-propan-2-yloxyprop-2-enyl)-5,7-dihydroindol-4-one
SMILESC=C(Cn1c(C)c(Cc2ccccc2S(=O)(=O)N2CCOCC2)c2c1CC(C)(C)CC2=O)OC(C)C
InChIInChI=1S/C28H38N2O5S/c1-19(2)35-20(3)18-30-21(4)23(27-24(30)16-28(5,6)17-25(27)31)15-22-9-7-8-10-26(22)36(32,33)29-11-13-34-14-12-29/h7-10,19H,3,11-18H2,1-2,4-6H3
InChIKeyGJLNEJQZXFVXTR-UHFFFAOYSA-N
MW514.69 g/mol
LogP4.50
Rot. Bonds8

About 2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-1-(2-propan-2-yloxyprop-2-enyl)-5,7-dihydroindol-4-one

2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-1-(2-propan-2-yloxyprop-2-enyl)-5,7-dihydroindol-4-one (PubChem CID 89081627) has the molecular formula C28H38N2O5S and a molecular weight of 514.69 g/mol. Its IUPAC name is 2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-1-(2-propan-2-yloxyprop-2-enyl)-5,7-dihydroindol-4-one.

Molecular Properties

Compound Name2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-1-(2-propan-2-yloxyprop-2-enyl)-5,7-dihydroindol-4-one
PubChem CID89081627
Molecular FormulaC28H38N2O5S
Molecular Weight514.69 g/mol
Exact Mass514.25
IUPAC Name2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-1-(2-propan-2-yloxyprop-2-enyl)-5,7-dihydroindol-4-one
SMILESC=C(Cn1c(C)c(Cc2ccccc2S(=O)(=O)N2CCOCC2)c2c1CC(C)(C)CC2=O)OC(C)C
InChIInChI=1S/C28H38N2O5S/c1-19(2)35-20(3)18-30-21(4)23(27-24(30)16-28(5,6)17-25(27)31)15-22-9-7-8-10-26(22)36(32,33)29-11-13-34-14-12-29/h7-10,19H,3,11-18H2,1-2,4-6H3
InChIKeyGJLNEJQZXFVXTR-UHFFFAOYSA-N
XLogP4.50
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.69
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

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-[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
ethyl 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]acetate
CID 45255637
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-cyano-2,5-dimethyl-4-[(2-morpholin-4-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetic acid
CID 67239161
2-[2,5,5-trimethyl-3-(2-morpholin-4-ylsulfonylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetic acid
CID 45256925
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-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

Frequently Asked Questions

What is the IUPAC name of 2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-1-(2-propan-2-yloxyprop-2-enyl)-5,7-dihydroindol-4-one?
The IUPAC name of 2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-1-(2-propan-2-yloxyprop-2-enyl)-5,7-dihydroindol-4-one (CID 89081627) is 2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-1-(2-propan-2-yloxyprop-2-enyl)-5,7-dihydroindol-4-one.
What is the SMILES notation for 2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-1-(2-propan-2-yloxyprop-2-enyl)-5,7-dihydroindol-4-one?
The canonical SMILES for 2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-1-(2-propan-2-yloxyprop-2-enyl)-5,7-dihydroindol-4-one is C=C(Cn1c(C)c(Cc2ccccc2S(=O)(=O)N2CCOCC2)c2c1CC(C)(C)CC2=O)OC(C)C.
What is the InChIKey of 2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-1-(2-propan-2-yloxyprop-2-enyl)-5,7-dihydroindol-4-one?
The InChIKey is GJLNEJQZXFVXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O5S/c1-19(2)35-20(3)18-30-21(4)23(27-24(30)16-28(5,6)17-25(27)31)15-22-9-7-8-10-26(22)36(32,33)29-11-13-34-14-12-29/h7-10,19H,3,11-18H2,1-2,4-6H3.
What are the key properties of 2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-1-(2-propan-2-yloxyprop-2-enyl)-5,7-dihydroindol-4-one?
2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-1-(2-propan-2-yloxyprop-2-enyl)-5,7-dihydroindol-4-one has a molecular weight of 514.69 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-1-(2-propan-2-yloxyprop-2-enyl)-5,7-dihydroindol-4-one is sourced from PubChem (CID 89081627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).