2-methoxyethyl (E,4E)-2-cyano-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoate

C19H22N2O3 — CID 7480683

IUPAC2-methoxyethyl (E,4E)-2-cyano-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoate
SMILESCOCCOC(=O)/C(C#N)=C/C=C1/N(C)c2ccccc2C1(C)C
InChIInChI=1S/C19H22N2O3/c1-19(2)15-7-5-6-8-16(15)21(3)17(19)10-9-14(13-20)18(22)24-12-11-23-4/h5-10H,11-12H2,1-4H3/b14-9+,17-10+
InChIKeyFHGMBIKIFATMQP-QWGLIZDWSA-N
MW326.40 g/mol
LogP2.94
Rot. Bonds5

About 2-methoxyethyl (E,4E)-2-cyano-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoate

2-methoxyethyl (E,4E)-2-cyano-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoate (PubChem CID 7480683) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-methoxyethyl (E,4E)-2-cyano-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoate.

Molecular Properties

Compound Name2-methoxyethyl (E,4E)-2-cyano-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoate
PubChem CID7480683
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name2-methoxyethyl (E,4E)-2-cyano-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoate
SMILESCOCCOC(=O)/C(C#N)=C/C=C1/N(C)c2ccccc2C1(C)C
InChIInChI=1S/C19H22N2O3/c1-19(2)15-7-5-6-8-16(15)21(3)17(19)10-9-14(13-20)18(22)24-12-11-23-4/h5-10H,11-12H2,1-4H3/b14-9+,17-10+
InChIKeyFHGMBIKIFATMQP-QWGLIZDWSA-N
XLogP2.94
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', '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-methoxyethyl (E,4E)-2-cyano-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoate?
The IUPAC name of 2-methoxyethyl (E,4E)-2-cyano-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoate (CID 7480683) is 2-methoxyethyl (E,4E)-2-cyano-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoate.
What is the SMILES notation for 2-methoxyethyl (E,4E)-2-cyano-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoate?
The canonical SMILES for 2-methoxyethyl (E,4E)-2-cyano-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoate is COCCOC(=O)/C(C#N)=C/C=C1/N(C)c2ccccc2C1(C)C.
What is the InChIKey of 2-methoxyethyl (E,4E)-2-cyano-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoate?
The InChIKey is FHGMBIKIFATMQP-QWGLIZDWSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-19(2)15-7-5-6-8-16(15)21(3)17(19)10-9-14(13-20)18(22)24-12-11-23-4/h5-10H,11-12H2,1-4H3/b14-9+,17-10+.
What are the key properties of 2-methoxyethyl (E,4E)-2-cyano-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoate?
2-methoxyethyl (E,4E)-2-cyano-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoate has a molecular weight of 326.40 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (E,4E)-2-cyano-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoate is sourced from PubChem (CID 7480683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).