ethyl 1-cyclohexyl-2-(3-phenylprop-2-enoylamino)pyrrolo[3,2-b]quinoxaline-3-carboxylate

C28H28N4O3 — CID 3257098

IUPACethyl 1-cyclohexyl-2-(3-phenylprop-2-enoylamino)pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C=Cc2ccccc2)n(C2CCCCC2)c2nc3ccccc3nc12
InChIInChI=1S/C28H28N4O3/c1-2-35-28(34)24-25-27(30-22-16-10-9-15-21(22)29-25)32(20-13-7-4-8-14-20)26(24)31-23(33)18-17-19-11-5-3-6-12-19/h3,5-6,9-12,15-18,20H,2,4,7-8,13-14H2,1H3,(H,31,33)
InChIKeyHAOFAWZSSMLBBD-UHFFFAOYSA-N
MW468.56 g/mol
LogP5.92
Rot. Bonds6

About ethyl 1-cyclohexyl-2-(3-phenylprop-2-enoylamino)pyrrolo[3,2-b]quinoxaline-3-carboxylate

ethyl 1-cyclohexyl-2-(3-phenylprop-2-enoylamino)pyrrolo[3,2-b]quinoxaline-3-carboxylate (PubChem CID 3257098) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is ethyl 1-cyclohexyl-2-(3-phenylprop-2-enoylamino)pyrrolo[3,2-b]quinoxaline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyclohexyl-2-(3-phenylprop-2-enoylamino)pyrrolo[3,2-b]quinoxaline-3-carboxylate
PubChem CID3257098
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC Nameethyl 1-cyclohexyl-2-(3-phenylprop-2-enoylamino)pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C=Cc2ccccc2)n(C2CCCCC2)c2nc3ccccc3nc12
InChIInChI=1S/C28H28N4O3/c1-2-35-28(34)24-25-27(30-22-16-10-9-15-21(22)29-25)32(20-13-7-4-8-14-20)26(24)31-23(33)18-17-19-11-5-3-6-12-19/h3,5-6,9-12,15-18,20H,2,4,7-8,13-14H2,1H3,(H,31,33)
InChIKeyHAOFAWZSSMLBBD-UHFFFAOYSA-N
XLogP5.92
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 55.92
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 ethyl 1-cyclohexyl-2-(3-phenylprop-2-enoylamino)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The IUPAC name of ethyl 1-cyclohexyl-2-(3-phenylprop-2-enoylamino)pyrrolo[3,2-b]quinoxaline-3-carboxylate (CID 3257098) is ethyl 1-cyclohexyl-2-(3-phenylprop-2-enoylamino)pyrrolo[3,2-b]quinoxaline-3-carboxylate.
What is the SMILES notation for ethyl 1-cyclohexyl-2-(3-phenylprop-2-enoylamino)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The canonical SMILES for ethyl 1-cyclohexyl-2-(3-phenylprop-2-enoylamino)pyrrolo[3,2-b]quinoxaline-3-carboxylate is CCOC(=O)c1c(NC(=O)C=Cc2ccccc2)n(C2CCCCC2)c2nc3ccccc3nc12.
What is the InChIKey of ethyl 1-cyclohexyl-2-(3-phenylprop-2-enoylamino)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The InChIKey is HAOFAWZSSMLBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3/c1-2-35-28(34)24-25-27(30-22-16-10-9-15-21(22)29-25)32(20-13-7-4-8-14-20)26(24)31-23(33)18-17-19-11-5-3-6-12-19/h3,5-6,9-12,15-18,20H,2,4,7-8,13-14H2,1H3,(H,31,33).
What are the key properties of ethyl 1-cyclohexyl-2-(3-phenylprop-2-enoylamino)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
ethyl 1-cyclohexyl-2-(3-phenylprop-2-enoylamino)pyrrolo[3,2-b]quinoxaline-3-carboxylate has a molecular weight of 468.56 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyclohexyl-2-(3-phenylprop-2-enoylamino)pyrrolo[3,2-b]quinoxaline-3-carboxylate is sourced from PubChem (CID 3257098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).