dimethyl spiro[10bH-pyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate

C28H21NO4 — CID 12743911

IUPACdimethyl spiro[10bH-pyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(c3ccccc3-c3ccccc32)C2c3ccccc3C=CN12
InChIInChI=1S/C28H21NO4/c1-32-26(30)23-24(27(31)33-2)29-16-15-17-9-3-4-10-18(17)25(29)28(23)21-13-7-5-11-19(21)20-12-6-8-14-22(20)28/h3-16,25H,1-2H3
InChIKeyYEXOBNSAWGUXPZ-UHFFFAOYSA-N
MW435.48 g/mol
LogP4.59
Rot. Bonds2

About dimethyl spiro[10bH-pyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate

dimethyl spiro[10bH-pyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate (PubChem CID 12743911) has the molecular formula C28H21NO4 and a molecular weight of 435.48 g/mol. Its IUPAC name is dimethyl spiro[10bH-pyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl spiro[10bH-pyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
PubChem CID12743911
Molecular FormulaC28H21NO4
Molecular Weight435.48 g/mol
Exact Mass435.15
IUPAC Namedimethyl spiro[10bH-pyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(c3ccccc3-c3ccccc32)C2c3ccccc3C=CN12
InChIInChI=1S/C28H21NO4/c1-32-26(30)23-24(27(31)33-2)29-16-15-17-9-3-4-10-18(17)25(29)28(23)21-13-7-5-11-19(21)20-12-6-8-14-22(20)28/h3-16,25H,1-2H3
InChIKeyYEXOBNSAWGUXPZ-UHFFFAOYSA-N
XLogP4.59
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl spiro[4aH-pyrrolo[1,2-b]pyridazine-5,9'-fluorene]-6,7-dicarboxylate
CID 337632
dimethyl 2-methylspiro[4aH-pyrrolo[1,2-b]pyridazine-5,9'-fluorene]-6,7-dicarboxylate
CID 101959768
dimethyl 1-ethyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate
CID 56650474
dimethyl 1-methyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate
CID 56650812
dimethyl 2,3,3,5-tetraphenyl-1-propan-2-yl-2H-azepine-6,7-dicarboxylate
CID 56650814
dimethyl 3-(2,2-diphenylethenyl)-2,3-diphenyl-1-propan-2-yl-2H-pyrrole-4,5-dicarboxylate
CID 56651154
diethyl 3-(2,2-diphenylethenyl)-2,3-diphenyl-1-propan-2-yl-2H-pyrrole-4,5-dicarboxylate
CID 56651155
methyl 1-benzyl-2-phenyl-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-3-carboxylate
CID 134850146
dimethyl 1-benzyl-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 135004819
dimethyl (2R,3R)-3-(2,2-diphenylethenyl)-2,3-diphenyl-1-propan-2-yl-2H-pyrrole-4,5-dicarboxylate
CID 139092039
Dipropan-2-yl 10b-(2-fluorophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
CID 101223066
Dipropan-2-yl 10b-(3-fluorophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
CID 101223069

Frequently Asked Questions

What is the IUPAC name of dimethyl spiro[10bH-pyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate?
The IUPAC name of dimethyl spiro[10bH-pyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate (CID 12743911) is dimethyl spiro[10bH-pyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate.
What is the SMILES notation for dimethyl spiro[10bH-pyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate?
The canonical SMILES for dimethyl spiro[10bH-pyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2(c3ccccc3-c3ccccc32)C2c3ccccc3C=CN12.
What is the InChIKey of dimethyl spiro[10bH-pyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate?
The InChIKey is YEXOBNSAWGUXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21NO4/c1-32-26(30)23-24(27(31)33-2)29-16-15-17-9-3-4-10-18(17)25(29)28(23)21-13-7-5-11-19(21)20-12-6-8-14-22(20)28/h3-16,25H,1-2H3.
What are the key properties of dimethyl spiro[10bH-pyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate?
dimethyl spiro[10bH-pyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate has a molecular weight of 435.48 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl spiro[10bH-pyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate is sourced from PubChem (CID 12743911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).