dimethyl 5-[(E)-2-pyridin-4-ylethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2-dicarboxylate

C35H26N2O4 — CID 71602158

IUPACdimethyl 5-[(E)-2-pyridin-4-ylethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(c3ccccc3-c3ccccc32)C2C=C(/C=C/c3ccncc3)c3ccccc3N12
InChIInChI=1S/C35H26N2O4/c1-40-33(38)31-32(34(39)41-2)37-29-14-8-5-9-24(29)23(16-15-22-17-19-36-20-18-22)21-30(37)35(31)27-12-6-3-10-25(27)26-11-4-7-13-28(26)35/h3-21,30H,1-2H3/b16-15+
InChIKeyNBZZKYWTHIMKME-FOCLMDBBSA-N
MW538.60 g/mol
LogP5.95
Rot. Bonds4

About dimethyl 5-[(E)-2-pyridin-4-ylethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2-dicarboxylate

dimethyl 5-[(E)-2-pyridin-4-ylethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2-dicarboxylate (PubChem CID 71602158) has the molecular formula C35H26N2O4 and a molecular weight of 538.60 g/mol. Its IUPAC name is dimethyl 5-[(E)-2-pyridin-4-ylethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(E)-2-pyridin-4-ylethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2-dicarboxylate
PubChem CID71602158
Molecular FormulaC35H26N2O4
Molecular Weight538.60 g/mol
Exact Mass538.19
IUPAC Namedimethyl 5-[(E)-2-pyridin-4-ylethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(c3ccccc3-c3ccccc32)C2C=C(/C=C/c3ccncc3)c3ccccc3N12
InChIInChI=1S/C35H26N2O4/c1-40-33(38)31-32(34(39)41-2)37-29-14-8-5-9-24(29)23(16-15-22-17-19-36-20-18-22)21-30(37)35(31)27-12-6-3-10-25(27)26-11-4-7-13-28(26)35/h3-21,30H,1-2H3/b16-15+
InChIKeyNBZZKYWTHIMKME-FOCLMDBBSA-N
XLogP5.95
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.60
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(E)-2-pyridin-4-ylethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2-dicarboxylate?
The IUPAC name of dimethyl 5-[(E)-2-pyridin-4-ylethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2-dicarboxylate (CID 71602158) is dimethyl 5-[(E)-2-pyridin-4-ylethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(E)-2-pyridin-4-ylethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2-dicarboxylate?
The canonical SMILES for dimethyl 5-[(E)-2-pyridin-4-ylethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2(c3ccccc3-c3ccccc32)C2C=C(/C=C/c3ccncc3)c3ccccc3N12.
What is the InChIKey of dimethyl 5-[(E)-2-pyridin-4-ylethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2-dicarboxylate?
The InChIKey is NBZZKYWTHIMKME-FOCLMDBBSA-N. The full InChI is InChI=1S/C35H26N2O4/c1-40-33(38)31-32(34(39)41-2)37-29-14-8-5-9-24(29)23(16-15-22-17-19-36-20-18-22)21-30(37)35(31)27-12-6-3-10-25(27)26-11-4-7-13-28(26)35/h3-21,30H,1-2H3/b16-15+.
What are the key properties of dimethyl 5-[(E)-2-pyridin-4-ylethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2-dicarboxylate?
dimethyl 5-[(E)-2-pyridin-4-ylethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2-dicarboxylate has a molecular weight of 538.60 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(E)-2-pyridin-4-ylethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2-dicarboxylate is sourced from PubChem (CID 71602158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).