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

C25H28N2O7 — CID 6445843

IUPAC(E)-but-2-enedioic acid;3-methoxy-1-(2-morpholin-4-ylethyl)-3-phenylindol-2-one
SMILESCOC1(c2ccccc2)C(=O)N(CCN2CCOCC2)c2ccccc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H24N2O3.C4H4O4/c1-25-21(17-7-3-2-4-8-17)18-9-5-6-10-19(18)23(20(21)24)12-11-22-13-15-26-16-14-22;5-3(6)1-2-4(7)8/h2-10H,11-16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyCTVREQZKTZMPGH-WLHGVMLRSA-N
MW468.51 g/mol
LogP1.97
Rot. Bonds7

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

(E)-but-2-enedioic acid;3-methoxy-1-(2-morpholin-4-ylethyl)-3-phenylindol-2-one (PubChem CID 6445843) has the molecular formula C25H28N2O7 and a molecular weight of 468.51 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;3-methoxy-1-(2-morpholin-4-ylethyl)-3-phenylindol-2-one.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;3-methoxy-1-(2-morpholin-4-ylethyl)-3-phenylindol-2-one
PubChem CID6445843
Molecular FormulaC25H28N2O7
Molecular Weight468.51 g/mol
Exact Mass468.19
IUPAC Name(E)-but-2-enedioic acid;3-methoxy-1-(2-morpholin-4-ylethyl)-3-phenylindol-2-one
SMILESCOC1(c2ccccc2)C(=O)N(CCN2CCOCC2)c2ccccc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H24N2O3.C4H4O4/c1-25-21(17-7-3-2-4-8-17)18-9-5-6-10-19(18)23(20(21)24)12-11-22-13-15-26-16-14-22;5-3(6)1-2-4(7)8/h2-10H,11-16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyCTVREQZKTZMPGH-WLHGVMLRSA-N
XLogP1.97
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 51.97
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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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;3-methoxy-1-(2-morpholin-4-ylethyl)-3-phenylindol-2-one?
The IUPAC name of (E)-but-2-enedioic acid;3-methoxy-1-(2-morpholin-4-ylethyl)-3-phenylindol-2-one (CID 6445843) is (E)-but-2-enedioic acid;3-methoxy-1-(2-morpholin-4-ylethyl)-3-phenylindol-2-one.
What is the SMILES notation for (E)-but-2-enedioic acid;3-methoxy-1-(2-morpholin-4-ylethyl)-3-phenylindol-2-one?
The canonical SMILES for (E)-but-2-enedioic acid;3-methoxy-1-(2-morpholin-4-ylethyl)-3-phenylindol-2-one is COC1(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-methoxy-1-(2-morpholin-4-ylethyl)-3-phenylindol-2-one?
The InChIKey is CTVREQZKTZMPGH-WLHGVMLRSA-N. The full InChI is InChI=1S/C21H24N2O3.C4H4O4/c1-25-21(17-7-3-2-4-8-17)18-9-5-6-10-19(18)23(20(21)24)12-11-22-13-15-26-16-14-22;5-3(6)1-2-4(7)8/h2-10H,11-16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;3-methoxy-1-(2-morpholin-4-ylethyl)-3-phenylindol-2-one?
(E)-but-2-enedioic acid;3-methoxy-1-(2-morpholin-4-ylethyl)-3-phenylindol-2-one has a molecular weight of 468.51 g/mol, XLogP of 1.97, 7 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-methoxy-1-(2-morpholin-4-ylethyl)-3-phenylindol-2-one is sourced from PubChem (CID 6445843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).