dipropan-2-yl 10b-(4-methylphenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate

C39H37NO4 — CID 101223065

IUPACdipropan-2-yl 10b-(4-methylphenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
SMILESCc1ccc(C23c4ccccc4CCN2C(C(=O)OC(C)C)=C(C(=O)OC(C)C)C32c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C39H37NO4/c1-24(2)43-36(41)34-35(37(42)44-25(3)4)40-23-22-27-12-6-9-15-31(27)39(40,28-20-18-26(5)19-21-28)38(34)32-16-10-7-13-29(32)30-14-8-11-17-33(30)38/h6-21,24-25H,22-23H2,1-5H3
InChIKeyRTXAPXYBSWMPCH-UHFFFAOYSA-N
MW583.73 g/mol
LogP7.23
Rot. Bonds5

About dipropan-2-yl 10b-(4-methylphenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate

dipropan-2-yl 10b-(4-methylphenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate (PubChem CID 101223065) has the molecular formula C39H37NO4 and a molecular weight of 583.73 g/mol. Its IUPAC name is dipropan-2-yl 10b-(4-methylphenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl 10b-(4-methylphenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
PubChem CID101223065
Molecular FormulaC39H37NO4
Molecular Weight583.73 g/mol
Exact Mass583.27
IUPAC Namedipropan-2-yl 10b-(4-methylphenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
SMILESCc1ccc(C23c4ccccc4CCN2C(C(=O)OC(C)C)=C(C(=O)OC(C)C)C32c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C39H37NO4/c1-24(2)43-36(41)34-35(37(42)44-25(3)4)40-23-22-27-12-6-9-15-31(27)39(40,28-20-18-26(5)19-21-28)38(34)32-16-10-7-13-29(32)30-14-8-11-17-33(30)38/h6-21,24-25H,22-23H2,1-5H3
InChIKeyRTXAPXYBSWMPCH-UHFFFAOYSA-N
XLogP7.23
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.73
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl spiro[10bH-pyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
CID 12743911
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
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
Dipropan-2-yl 10b-(4-fluorophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
CID 101223071
Dipropan-2-yl 10b-phenylspiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
CID 15530072
CID 73057620
CID 73057620
Dipropan-2-yl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
CID 101140683
Dipropan-2-yl 10b-(2-nitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
CID 101223060
Dipropan-2-yl 10b-(3-nitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
CID 101223061

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 10b-(4-methylphenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate?
The IUPAC name of dipropan-2-yl 10b-(4-methylphenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate (CID 101223065) is dipropan-2-yl 10b-(4-methylphenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate.
What is the SMILES notation for dipropan-2-yl 10b-(4-methylphenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate?
The canonical SMILES for dipropan-2-yl 10b-(4-methylphenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate is Cc1ccc(C23c4ccccc4CCN2C(C(=O)OC(C)C)=C(C(=O)OC(C)C)C32c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of dipropan-2-yl 10b-(4-methylphenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate?
The InChIKey is RTXAPXYBSWMPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37NO4/c1-24(2)43-36(41)34-35(37(42)44-25(3)4)40-23-22-27-12-6-9-15-31(27)39(40,28-20-18-26(5)19-21-28)38(34)32-16-10-7-13-29(32)30-14-8-11-17-33(30)38/h6-21,24-25H,22-23H2,1-5H3.
What are the key properties of dipropan-2-yl 10b-(4-methylphenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate?
dipropan-2-yl 10b-(4-methylphenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate has a molecular weight of 583.73 g/mol, XLogP of 7.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 10b-(4-methylphenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate is sourced from PubChem (CID 101223065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).