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

C22H23NO7S — CID 3893951

IUPAC2-oxopropyl 3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoate
SMILESCOc1cc(C=CC(=O)OCC(C)=O)cc(S(=O)(=O)N2CCc3ccccc32)c1OC
InChIInChI=1S/C22H23NO7S/c1-15(24)14-30-21(25)9-8-16-12-19(28-2)22(29-3)20(13-16)31(26,27)23-11-10-17-6-4-5-7-18(17)23/h4-9,12-13H,10-11,14H2,1-3H3
InChIKeyDYTPNNKXBCIADJ-UHFFFAOYSA-N
MW445.49 g/mol
LogP2.60
Rot. Bonds8

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

2-oxopropyl 3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoate (PubChem CID 3893951) has the molecular formula C22H23NO7S and a molecular weight of 445.49 g/mol. Its IUPAC name is 2-oxopropyl 3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name2-oxopropyl 3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoate
PubChem CID3893951
Molecular FormulaC22H23NO7S
Molecular Weight445.49 g/mol
Exact Mass445.12
IUPAC Name2-oxopropyl 3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoate
SMILESCOc1cc(C=CC(=O)OCC(C)=O)cc(S(=O)(=O)N2CCc3ccccc32)c1OC
InChIInChI=1S/C22H23NO7S/c1-15(24)14-30-21(25)9-8-16-12-19(28-2)22(29-3)20(13-16)31(26,27)23-11-10-17-6-4-5-7-18(17)23/h4-9,12-13H,10-11,14H2,1-3H3
InChIKeyDYTPNNKXBCIADJ-UHFFFAOYSA-N
XLogP2.60
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-chloroanilino)-2-oxoethyl] (E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoate
CID 2646231
[2-(2,4-dimethylanilino)-2-oxoethyl] (E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoate
CID 2487069
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 3914095
N-cycloheptyl-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enamide
CID 4648307
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7795178
(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-oxopropyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 5122086
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7795114
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate
CID 2612003
methyl (E)-3-(3,4-dimethoxy-5-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoate
CID 47081365
4-(2,3-dihydroindol-1-ylsulfonyl)-3-methoxy-N-(2-methylbutan-2-yl)benzamide
CID 140990194
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate
CID 2611960

Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl 3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoate?
The IUPAC name of 2-oxopropyl 3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoate (CID 3893951) is 2-oxopropyl 3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoate.
What is the SMILES notation for 2-oxopropyl 3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoate?
The canonical SMILES for 2-oxopropyl 3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoate is COc1cc(C=CC(=O)OCC(C)=O)cc(S(=O)(=O)N2CCc3ccccc32)c1OC.
What is the InChIKey of 2-oxopropyl 3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoate?
The InChIKey is DYTPNNKXBCIADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO7S/c1-15(24)14-30-21(25)9-8-16-12-19(28-2)22(29-3)20(13-16)31(26,27)23-11-10-17-6-4-5-7-18(17)23/h4-9,12-13H,10-11,14H2,1-3H3.
What are the key properties of 2-oxopropyl 3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoate?
2-oxopropyl 3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoate has a molecular weight of 445.49 g/mol, XLogP of 2.60, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl 3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoate is sourced from PubChem (CID 3893951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).