dimethyl 5-[3-(2-methylprop-2-enoyloxy)propyl]spiro[8aH-indolizine-1,9'-fluorene]-2,3-dicarboxylate

C31H29NO6 — CID 15204805

IUPACdimethyl 5-[3-(2-methylprop-2-enoyloxy)propyl]spiro[8aH-indolizine-1,9'-fluorene]-2,3-dicarboxylate
SMILESC=C(C)C(=O)OCCCC1=CC=CC2N1C(C(=O)OC)=C(C(=O)OC)C21c2ccccc2-c2ccccc21
InChIInChI=1S/C31H29NO6/c1-19(2)28(33)38-18-10-12-20-11-9-17-25-31(26(29(34)36-3)27(32(20)25)30(35)37-4)23-15-7-5-13-21(23)22-14-6-8-16-24(22)31/h5-9,11,13-17,25H,1,10,12,18H2,2-4H3
InChIKeyAHFLWCBWABNEAV-UHFFFAOYSA-N
MW511.57 g/mol
LogP4.59
Rot. Bonds7

About dimethyl 5-[3-(2-methylprop-2-enoyloxy)propyl]spiro[8aH-indolizine-1,9'-fluorene]-2,3-dicarboxylate

dimethyl 5-[3-(2-methylprop-2-enoyloxy)propyl]spiro[8aH-indolizine-1,9'-fluorene]-2,3-dicarboxylate (PubChem CID 15204805) has the molecular formula C31H29NO6 and a molecular weight of 511.57 g/mol. Its IUPAC name is dimethyl 5-[3-(2-methylprop-2-enoyloxy)propyl]spiro[8aH-indolizine-1,9'-fluorene]-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[3-(2-methylprop-2-enoyloxy)propyl]spiro[8aH-indolizine-1,9'-fluorene]-2,3-dicarboxylate
PubChem CID15204805
Molecular FormulaC31H29NO6
Molecular Weight511.57 g/mol
Exact Mass511.20
IUPAC Namedimethyl 5-[3-(2-methylprop-2-enoyloxy)propyl]spiro[8aH-indolizine-1,9'-fluorene]-2,3-dicarboxylate
SMILESC=C(C)C(=O)OCCCC1=CC=CC2N1C(C(=O)OC)=C(C(=O)OC)C21c2ccccc2-c2ccccc21
InChIInChI=1S/C31H29NO6/c1-19(2)28(33)38-18-10-12-20-11-9-17-25-31(26(29(34)36-3)27(32(20)25)30(35)37-4)23-15-7-5-13-21(23)22-14-6-8-16-24(22)31/h5-9,11,13-17,25H,1,10,12,18H2,2-4H3
InChIKeyAHFLWCBWABNEAV-UHFFFAOYSA-N
XLogP4.59
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.57
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[3-(2-methylprop-2-enoyloxy)propyl]spiro[8aH-indolizine-1,9'-fluorene]-2,3-dicarboxylate?
The IUPAC name of dimethyl 5-[3-(2-methylprop-2-enoyloxy)propyl]spiro[8aH-indolizine-1,9'-fluorene]-2,3-dicarboxylate (CID 15204805) is dimethyl 5-[3-(2-methylprop-2-enoyloxy)propyl]spiro[8aH-indolizine-1,9'-fluorene]-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[3-(2-methylprop-2-enoyloxy)propyl]spiro[8aH-indolizine-1,9'-fluorene]-2,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[3-(2-methylprop-2-enoyloxy)propyl]spiro[8aH-indolizine-1,9'-fluorene]-2,3-dicarboxylate is C=C(C)C(=O)OCCCC1=CC=CC2N1C(C(=O)OC)=C(C(=O)OC)C21c2ccccc2-c2ccccc21.
What is the InChIKey of dimethyl 5-[3-(2-methylprop-2-enoyloxy)propyl]spiro[8aH-indolizine-1,9'-fluorene]-2,3-dicarboxylate?
The InChIKey is AHFLWCBWABNEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29NO6/c1-19(2)28(33)38-18-10-12-20-11-9-17-25-31(26(29(34)36-3)27(32(20)25)30(35)37-4)23-15-7-5-13-21(23)22-14-6-8-16-24(22)31/h5-9,11,13-17,25H,1,10,12,18H2,2-4H3.
What are the key properties of dimethyl 5-[3-(2-methylprop-2-enoyloxy)propyl]spiro[8aH-indolizine-1,9'-fluorene]-2,3-dicarboxylate?
dimethyl 5-[3-(2-methylprop-2-enoyloxy)propyl]spiro[8aH-indolizine-1,9'-fluorene]-2,3-dicarboxylate has a molecular weight of 511.57 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[3-(2-methylprop-2-enoyloxy)propyl]spiro[8aH-indolizine-1,9'-fluorene]-2,3-dicarboxylate is sourced from PubChem (CID 15204805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).