[2-(2,4-dimethylanilino)-2-oxoethyl] (E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoate

C29H30N2O7S — CID 2487069

IUPAC[2-(2,4-dimethylanilino)-2-oxoethyl] (E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(C)cc2C)cc(S(=O)(=O)N2CCc3ccccc32)c1OC
InChIInChI=1S/C29H30N2O7S/c1-19-9-11-23(20(2)15-19)30-27(32)18-38-28(33)12-10-21-16-25(36-3)29(37-4)26(17-21)39(34,35)31-14-13-22-7-5-6-8-24(22)31/h5-12,15-17H,13-14,18H2,1-4H3,(H,30,32)/b12-10+
InChIKeyNFIPEYXMCFYMQF-ZRDIBKRKSA-N
MW550.63 g/mol
LogP4.27
Rot. Bonds9

About [2-(2,4-dimethylanilino)-2-oxoethyl] (E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoate

[2-(2,4-dimethylanilino)-2-oxoethyl] (E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoate (PubChem CID 2487069) has the molecular formula C29H30N2O7S and a molecular weight of 550.63 g/mol. Its IUPAC name is [2-(2,4-dimethylanilino)-2-oxoethyl] (E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(2,4-dimethylanilino)-2-oxoethyl] (E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoate
PubChem CID2487069
Molecular FormulaC29H30N2O7S
Molecular Weight550.63 g/mol
Exact Mass550.18
IUPAC Name[2-(2,4-dimethylanilino)-2-oxoethyl] (E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(C)cc2C)cc(S(=O)(=O)N2CCc3ccccc32)c1OC
InChIInChI=1S/C29H30N2O7S/c1-19-9-11-23(20(2)15-19)30-27(32)18-38-28(33)12-10-21-16-25(36-3)29(37-4)26(17-21)39(34,35)31-14-13-22-7-5-6-8-24(22)31/h5-12,15-17H,13-14,18H2,1-4H3,(H,30,32)/b12-10+
InChIKeyNFIPEYXMCFYMQF-ZRDIBKRKSA-N
XLogP4.27
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.63
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-oxopropyl 3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoate
CID 3893951
[2-(3-chloroanilino)-2-oxoethyl] (E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoate
CID 2646231
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 4557651
N-cycloheptyl-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enamide
CID 4648307
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 3914095
[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate
CID 16598013
(E)-N-[2-(2,4-difluorophenyl)-5-methylpyrazol-3-yl]-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enamide
CID 2101004
2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenoxy]-N-(2,4-dimethylphenyl)acetamide
CID 126396736
methyl 2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate
CID 71823195
[2-(2-acetylanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2503702
[2-(2,4-dimethylanilino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7186767
ethyl 2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate
CID 71823187

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] (E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoate?
The IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] (E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoate (CID 2487069) is [2-(2,4-dimethylanilino)-2-oxoethyl] (E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoate.
What is the SMILES notation for [2-(2,4-dimethylanilino)-2-oxoethyl] (E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoate?
The canonical SMILES for [2-(2,4-dimethylanilino)-2-oxoethyl] (E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoate is COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(C)cc2C)cc(S(=O)(=O)N2CCc3ccccc32)c1OC.
What is the InChIKey of [2-(2,4-dimethylanilino)-2-oxoethyl] (E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoate?
The InChIKey is NFIPEYXMCFYMQF-ZRDIBKRKSA-N. The full InChI is InChI=1S/C29H30N2O7S/c1-19-9-11-23(20(2)15-19)30-27(32)18-38-28(33)12-10-21-16-25(36-3)29(37-4)26(17-21)39(34,35)31-14-13-22-7-5-6-8-24(22)31/h5-12,15-17H,13-14,18H2,1-4H3,(H,30,32)/b12-10+.
What are the key properties of [2-(2,4-dimethylanilino)-2-oxoethyl] (E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoate?
[2-(2,4-dimethylanilino)-2-oxoethyl] (E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoate has a molecular weight of 550.63 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethylanilino)-2-oxoethyl] (E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoate is sourced from PubChem (CID 2487069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).