diethyl (E)-2-[(1,5-dimethyl-2-phenylindol-6-yl)amino]but-2-enedioate

C24H26N2O4 — CID 45490268

IUPACdiethyl (E)-2-[(1,5-dimethyl-2-phenylindol-6-yl)amino]but-2-enedioate
SMILESCCOC(=O)/C=C(/Nc1cc2c(cc1C)cc(-c1ccccc1)n2C)C(=O)OCC
InChIInChI=1S/C24H26N2O4/c1-5-29-23(27)15-20(24(28)30-6-2)25-19-14-22-18(12-16(19)3)13-21(26(22)4)17-10-8-7-9-11-17/h7-15,25H,5-6H2,1-4H3/b20-15+
InChIKeyCINGARQMOIASGC-HMMYKYKNSA-N
MW406.48 g/mol
LogP4.58
Rot. Bonds7

About diethyl (E)-2-[(1,5-dimethyl-2-phenylindol-6-yl)amino]but-2-enedioate

diethyl (E)-2-[(1,5-dimethyl-2-phenylindol-6-yl)amino]but-2-enedioate (PubChem CID 45490268) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is diethyl (E)-2-[(1,5-dimethyl-2-phenylindol-6-yl)amino]but-2-enedioate.

Molecular Properties

Compound Namediethyl (E)-2-[(1,5-dimethyl-2-phenylindol-6-yl)amino]but-2-enedioate
PubChem CID45490268
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Namediethyl (E)-2-[(1,5-dimethyl-2-phenylindol-6-yl)amino]but-2-enedioate
SMILESCCOC(=O)/C=C(/Nc1cc2c(cc1C)cc(-c1ccccc1)n2C)C(=O)OCC
InChIInChI=1S/C24H26N2O4/c1-5-29-23(27)15-20(24(28)30-6-2)25-19-14-22-18(12-16(19)3)13-21(26(22)4)17-10-8-7-9-11-17/h7-15,25H,5-6H2,1-4H3/b20-15+
InChIKeyCINGARQMOIASGC-HMMYKYKNSA-N
XLogP4.58
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.58
H-Bond Donors ≤ 51
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 diethyl (E)-2-[(1,5-dimethyl-2-phenylindol-6-yl)amino]but-2-enedioate?
The IUPAC name of diethyl (E)-2-[(1,5-dimethyl-2-phenylindol-6-yl)amino]but-2-enedioate (CID 45490268) is diethyl (E)-2-[(1,5-dimethyl-2-phenylindol-6-yl)amino]but-2-enedioate.
What is the SMILES notation for diethyl (E)-2-[(1,5-dimethyl-2-phenylindol-6-yl)amino]but-2-enedioate?
The canonical SMILES for diethyl (E)-2-[(1,5-dimethyl-2-phenylindol-6-yl)amino]but-2-enedioate is CCOC(=O)/C=C(/Nc1cc2c(cc1C)cc(-c1ccccc1)n2C)C(=O)OCC.
What is the InChIKey of diethyl (E)-2-[(1,5-dimethyl-2-phenylindol-6-yl)amino]but-2-enedioate?
The InChIKey is CINGARQMOIASGC-HMMYKYKNSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-5-29-23(27)15-20(24(28)30-6-2)25-19-14-22-18(12-16(19)3)13-21(26(22)4)17-10-8-7-9-11-17/h7-15,25H,5-6H2,1-4H3/b20-15+.
What are the key properties of diethyl (E)-2-[(1,5-dimethyl-2-phenylindol-6-yl)amino]but-2-enedioate?
diethyl (E)-2-[(1,5-dimethyl-2-phenylindol-6-yl)amino]but-2-enedioate has a molecular weight of 406.48 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E)-2-[(1,5-dimethyl-2-phenylindol-6-yl)amino]but-2-enedioate is sourced from PubChem (CID 45490268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).