ethyl (E)-4-[(2E)-2-[(E)-3-(1-ethyl-3,3-dimethyl-2H-indol-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]but-2-enoate

C31H38N2O2 — CID 134310015

IUPACethyl (E)-4-[(2E)-2-[(E)-3-(1-ethyl-3,3-dimethyl-2H-indol-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]but-2-enoate
SMILESCCOC(=O)/C=C/CN1/C(=C/C=C/C2N(CC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
InChIInChI=1S/C31H38N2O2/c1-7-32-25-17-11-9-15-23(25)30(3,4)27(32)19-13-20-28-31(5,6)24-16-10-12-18-26(24)33(28)22-14-21-29(34)35-8-2/h9-21,27H,7-8,22H2,1-6H3/b19-13+,21-14+,28-20+
InChIKeyOUYNBLOONUCZTK-LIAVOMEESA-N
MW470.66 g/mol
LogP6.53
Rot. Bonds7

About ethyl (E)-4-[(2E)-2-[(E)-3-(1-ethyl-3,3-dimethyl-2H-indol-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]but-2-enoate

ethyl (E)-4-[(2E)-2-[(E)-3-(1-ethyl-3,3-dimethyl-2H-indol-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]but-2-enoate (PubChem CID 134310015) has the molecular formula C31H38N2O2 and a molecular weight of 470.66 g/mol. Its IUPAC name is ethyl (E)-4-[(2E)-2-[(E)-3-(1-ethyl-3,3-dimethyl-2H-indol-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(2E)-2-[(E)-3-(1-ethyl-3,3-dimethyl-2H-indol-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]but-2-enoate
PubChem CID134310015
Molecular FormulaC31H38N2O2
Molecular Weight470.66 g/mol
Exact Mass470.29
IUPAC Nameethyl (E)-4-[(2E)-2-[(E)-3-(1-ethyl-3,3-dimethyl-2H-indol-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]but-2-enoate
SMILESCCOC(=O)/C=C/CN1/C(=C/C=C/C2N(CC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
InChIInChI=1S/C31H38N2O2/c1-7-32-25-17-11-9-15-23(25)30(3,4)27(32)19-13-20-28-31(5,6)24-16-10-12-18-26(24)33(28)22-14-21-29(34)35-8-2/h9-21,27H,7-8,22H2,1-6H3/b19-13+,21-14+,28-20+
InChIKeyOUYNBLOONUCZTK-LIAVOMEESA-N
XLogP6.53
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.66
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-4-[(2E)-2-[(E)-3-(1-ethyl-3,3-dimethyl-2H-indol-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]but-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(2E)-2-[(E)-3-(1-ethyl-3,3-dimethyl-2H-indol-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]but-2-enoate?
The IUPAC name of ethyl (E)-4-[(2E)-2-[(E)-3-(1-ethyl-3,3-dimethyl-2H-indol-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]but-2-enoate (CID 134310015) is ethyl (E)-4-[(2E)-2-[(E)-3-(1-ethyl-3,3-dimethyl-2H-indol-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(2E)-2-[(E)-3-(1-ethyl-3,3-dimethyl-2H-indol-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[(2E)-2-[(E)-3-(1-ethyl-3,3-dimethyl-2H-indol-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]but-2-enoate is CCOC(=O)/C=C/CN1/C(=C/C=C/C2N(CC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.
What is the InChIKey of ethyl (E)-4-[(2E)-2-[(E)-3-(1-ethyl-3,3-dimethyl-2H-indol-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]but-2-enoate?
The InChIKey is OUYNBLOONUCZTK-LIAVOMEESA-N. The full InChI is InChI=1S/C31H38N2O2/c1-7-32-25-17-11-9-15-23(25)30(3,4)27(32)19-13-20-28-31(5,6)24-16-10-12-18-26(24)33(28)22-14-21-29(34)35-8-2/h9-21,27H,7-8,22H2,1-6H3/b19-13+,21-14+,28-20+.
What are the key properties of ethyl (E)-4-[(2E)-2-[(E)-3-(1-ethyl-3,3-dimethyl-2H-indol-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]but-2-enoate?
ethyl (E)-4-[(2E)-2-[(E)-3-(1-ethyl-3,3-dimethyl-2H-indol-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]but-2-enoate has a molecular weight of 470.66 g/mol, XLogP of 6.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(2E)-2-[(E)-3-(1-ethyl-3,3-dimethyl-2H-indol-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]but-2-enoate is sourced from PubChem (CID 134310015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).