trimethyl 5-[(E)-2-(2-nitrophenyl)ethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2,4'-tricarboxylate

C38H28N2O8 — CID 139246135

IUPACtrimethyl 5-[(E)-2-(2-nitrophenyl)ethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2,4'-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(c3ccccc3-c3c(C(=O)OC)cccc32)C2C=C(/C=C/c3ccccc3[N+](=O)[O-])c3ccccc3N12
InChIInChI=1S/C38H28N2O8/c1-46-35(41)26-14-10-16-28-32(26)25-13-5-7-15-27(25)38(28)31-21-23(20-19-22-11-4-8-17-29(22)40(44)45)24-12-6-9-18-30(24)39(31)34(37(43)48-3)33(38)36(42)47-2/h4-21,31H,1-3H3/b20-19+
InChIKeyFWFZZWYQBNIJGU-FMQUCBEESA-N
MW640.65 g/mol
LogP6.25
Rot. Bonds6

About trimethyl 5-[(E)-2-(2-nitrophenyl)ethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2,4'-tricarboxylate

trimethyl 5-[(E)-2-(2-nitrophenyl)ethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2,4'-tricarboxylate (PubChem CID 139246135) has the molecular formula C38H28N2O8 and a molecular weight of 640.65 g/mol. Its IUPAC name is trimethyl 5-[(E)-2-(2-nitrophenyl)ethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2,4'-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 5-[(E)-2-(2-nitrophenyl)ethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2,4'-tricarboxylate
PubChem CID139246135
Molecular FormulaC38H28N2O8
Molecular Weight640.65 g/mol
Exact Mass640.18
IUPAC Nametrimethyl 5-[(E)-2-(2-nitrophenyl)ethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2,4'-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(c3ccccc3-c3c(C(=O)OC)cccc32)C2C=C(/C=C/c3ccccc3[N+](=O)[O-])c3ccccc3N12
InChIInChI=1S/C38H28N2O8/c1-46-35(41)26-14-10-16-28-32(26)25-13-5-7-15-27(25)38(28)31-21-23(20-19-22-11-4-8-17-29(22)40(44)45)24-12-6-9-18-30(24)39(31)34(37(43)48-3)33(38)36(42)47-2/h4-21,31H,1-3H3/b20-19+
InChIKeyFWFZZWYQBNIJGU-FMQUCBEESA-N
XLogP6.25
TPSA125.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.65
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl 5-[(E)-2-(2-nitrophenyl)ethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2,4'-tricarboxylate?
The IUPAC name of trimethyl 5-[(E)-2-(2-nitrophenyl)ethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2,4'-tricarboxylate (CID 139246135) is trimethyl 5-[(E)-2-(2-nitrophenyl)ethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2,4'-tricarboxylate.
What is the SMILES notation for trimethyl 5-[(E)-2-(2-nitrophenyl)ethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2,4'-tricarboxylate?
The canonical SMILES for trimethyl 5-[(E)-2-(2-nitrophenyl)ethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2,4'-tricarboxylate is COC(=O)C1=C(C(=O)OC)C2(c3ccccc3-c3c(C(=O)OC)cccc32)C2C=C(/C=C/c3ccccc3[N+](=O)[O-])c3ccccc3N12.
What is the InChIKey of trimethyl 5-[(E)-2-(2-nitrophenyl)ethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2,4'-tricarboxylate?
The InChIKey is FWFZZWYQBNIJGU-FMQUCBEESA-N. The full InChI is InChI=1S/C38H28N2O8/c1-46-35(41)26-14-10-16-28-32(26)25-13-5-7-15-27(25)38(28)31-21-23(20-19-22-11-4-8-17-29(22)40(44)45)24-12-6-9-18-30(24)39(31)34(37(43)48-3)33(38)36(42)47-2/h4-21,31H,1-3H3/b20-19+.
What are the key properties of trimethyl 5-[(E)-2-(2-nitrophenyl)ethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2,4'-tricarboxylate?
trimethyl 5-[(E)-2-(2-nitrophenyl)ethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2,4'-tricarboxylate has a molecular weight of 640.65 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 5-[(E)-2-(2-nitrophenyl)ethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2,4'-tricarboxylate is sourced from PubChem (CID 139246135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).