(E)-but-2-enedioic acid;3-ethoxy-1-(2-morpholin-4-ylethyl)-3-phenylindol-2-one

C26H30N2O7 — CID 6445846

IUPAC(E)-but-2-enedioic acid;3-ethoxy-1-(2-morpholin-4-ylethyl)-3-phenylindol-2-one
SMILESCCOC1(c2ccccc2)C(=O)N(CCN2CCOCC2)c2ccccc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H26N2O3.C4H4O4/c1-2-27-22(18-8-4-3-5-9-18)19-10-6-7-11-20(19)24(21(22)25)13-12-23-14-16-26-17-15-23;5-3(6)1-2-4(7)8/h3-11H,2,12-17H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyANAMCWLLNNFLLM-WLHGVMLRSA-N
MW482.53 g/mol
LogP2.36
Rot. Bonds8

About (E)-but-2-enedioic acid;3-ethoxy-1-(2-morpholin-4-ylethyl)-3-phenylindol-2-one

(E)-but-2-enedioic acid;3-ethoxy-1-(2-morpholin-4-ylethyl)-3-phenylindol-2-one (PubChem CID 6445846) has the molecular formula C26H30N2O7 and a molecular weight of 482.53 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;3-ethoxy-1-(2-morpholin-4-ylethyl)-3-phenylindol-2-one.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;3-ethoxy-1-(2-morpholin-4-ylethyl)-3-phenylindol-2-one
PubChem CID6445846
Molecular FormulaC26H30N2O7
Molecular Weight482.53 g/mol
Exact Mass482.21
IUPAC Name(E)-but-2-enedioic acid;3-ethoxy-1-(2-morpholin-4-ylethyl)-3-phenylindol-2-one
SMILESCCOC1(c2ccccc2)C(=O)N(CCN2CCOCC2)c2ccccc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H26N2O3.C4H4O4/c1-2-27-22(18-8-4-3-5-9-18)19-10-6-7-11-20(19)24(21(22)25)13-12-23-14-16-26-17-15-23;5-3(6)1-2-4(7)8/h3-11H,2,12-17H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyANAMCWLLNNFLLM-WLHGVMLRSA-N
XLogP2.36
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-Fluoro-benzoic acid 2-(2,3-dihydro-indol-1-yl)-2-oxo-ethyl ester
CID 1089228
[1-(2,3-Dihydroindol-1-yl)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 16392702
N,N-diethyl-2-(5-methyl-2'-oxo-5-phenylspiro[1,3-dioxane-2,3'-indol]-1'(2'H)-yl)acetamide
CID 1249916
3'-Methylidene-1-[2-(4'-methylidene-2,5'-dioxospiro[indole-3,2'-oxolane]-1-yl)ethyl]spiro[indole-3,5'-oxolane]-2,2'-dione
CID 135172898
2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl benzoate
CID 1088631
2-Amino-benzoic acid 2-(2,3-dihydro-indol-1-yl)-2-oxo-ethyl ester
CID 1089231
methyl [3-hydroxy-2-oxo-3-(2-oxo-2-phenylethyl)-2,3-dihydro-1H-indol-1-yl]acetate
CID 2924675
2-[4-(4-Fluorophenyl)piperazin-1-yl]-2-oxo-1-phenylethyl acetate
CID 2930820
2-[4-(2-Fluorophenyl)piperazin-1-yl]-2-oxo-1-phenylethyl acetate
CID 2932443
N-(4-methylbenzyl)-2-(2'-oxospiro[1,3-dioxane-2,3'-indol]-1'(2'H)-yl)acetamide
CID 3239679
3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ylmethyl)-1,3-dihydro-2H-indol-2-one
CID 3240749
2-(2'-oxospiro[1,3-dioxane-2,3'-indol]-1'(2'H)-yl)-N-(2-phenylethyl)acetamide
CID 3240781

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;3-ethoxy-1-(2-morpholin-4-ylethyl)-3-phenylindol-2-one?
The IUPAC name of (E)-but-2-enedioic acid;3-ethoxy-1-(2-morpholin-4-ylethyl)-3-phenylindol-2-one (CID 6445846) is (E)-but-2-enedioic acid;3-ethoxy-1-(2-morpholin-4-ylethyl)-3-phenylindol-2-one.
What is the SMILES notation for (E)-but-2-enedioic acid;3-ethoxy-1-(2-morpholin-4-ylethyl)-3-phenylindol-2-one?
The canonical SMILES for (E)-but-2-enedioic acid;3-ethoxy-1-(2-morpholin-4-ylethyl)-3-phenylindol-2-one is CCOC1(c2ccccc2)C(=O)N(CCN2CCOCC2)c2ccccc21.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;3-ethoxy-1-(2-morpholin-4-ylethyl)-3-phenylindol-2-one?
The InChIKey is ANAMCWLLNNFLLM-WLHGVMLRSA-N. The full InChI is InChI=1S/C22H26N2O3.C4H4O4/c1-2-27-22(18-8-4-3-5-9-18)19-10-6-7-11-20(19)24(21(22)25)13-12-23-14-16-26-17-15-23;5-3(6)1-2-4(7)8/h3-11H,2,12-17H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;3-ethoxy-1-(2-morpholin-4-ylethyl)-3-phenylindol-2-one?
(E)-but-2-enedioic acid;3-ethoxy-1-(2-morpholin-4-ylethyl)-3-phenylindol-2-one has a molecular weight of 482.53 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;3-ethoxy-1-(2-morpholin-4-ylethyl)-3-phenylindol-2-one is sourced from PubChem (CID 6445846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).