[2-(3-ethoxypropylamino)-2-oxoethyl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate

C24H28N2O6S — CID 6061949

IUPAC[2-(3-ethoxypropylamino)-2-oxoethyl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate
SMILESCCOCCCNC(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C24H28N2O6S/c1-2-31-17-5-15-25-23(27)18-32-24(28)13-10-19-8-11-21(12-9-19)33(29,30)26-16-14-20-6-3-4-7-22(20)26/h3-4,6-13H,2,5,14-18H2,1H3,(H,25,27)/b13-10+
InChIKeyXSTITQYYSNLZTR-JLHYYAGUSA-N
MW472.56 g/mol
LogP2.54
Rot. Bonds11

About [2-(3-ethoxypropylamino)-2-oxoethyl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate

[2-(3-ethoxypropylamino)-2-oxoethyl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate (PubChem CID 6061949) has the molecular formula C24H28N2O6S and a molecular weight of 472.56 g/mol. Its IUPAC name is [2-(3-ethoxypropylamino)-2-oxoethyl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(3-ethoxypropylamino)-2-oxoethyl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate
PubChem CID6061949
Molecular FormulaC24H28N2O6S
Molecular Weight472.56 g/mol
Exact Mass472.17
IUPAC Name[2-(3-ethoxypropylamino)-2-oxoethyl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate
SMILESCCOCCCNC(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C24H28N2O6S/c1-2-31-17-5-15-25-23(27)18-32-24(28)13-10-19-8-11-21(12-9-19)33(29,30)26-16-14-20-6-3-4-7-22(20)26/h3-4,6-13H,2,5,14-18H2,1H3,(H,25,27)/b13-10+
InChIKeyXSTITQYYSNLZTR-JLHYYAGUSA-N
XLogP2.54
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(3-ethoxypropylamino)-2-oxoethyl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate?
The IUPAC name of [2-(3-ethoxypropylamino)-2-oxoethyl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate (CID 6061949) is [2-(3-ethoxypropylamino)-2-oxoethyl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-(3-ethoxypropylamino)-2-oxoethyl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-(3-ethoxypropylamino)-2-oxoethyl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate is CCOCCCNC(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1.
What is the InChIKey of [2-(3-ethoxypropylamino)-2-oxoethyl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate?
The InChIKey is XSTITQYYSNLZTR-JLHYYAGUSA-N. The full InChI is InChI=1S/C24H28N2O6S/c1-2-31-17-5-15-25-23(27)18-32-24(28)13-10-19-8-11-21(12-9-19)33(29,30)26-16-14-20-6-3-4-7-22(20)26/h3-4,6-13H,2,5,14-18H2,1H3,(H,25,27)/b13-10+.
What are the key properties of [2-(3-ethoxypropylamino)-2-oxoethyl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate?
[2-(3-ethoxypropylamino)-2-oxoethyl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate has a molecular weight of 472.56 g/mol, XLogP of 2.54, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-ethoxypropylamino)-2-oxoethyl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate is sourced from PubChem (CID 6061949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).