(Z)-but-2-enedioic acid;(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 5-fluoro-1-methylindole-3-carboxylate

C23H27FN2O6 — CID 70357212

IUPAC(Z)-but-2-enedioic acid;(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 5-fluoro-1-methylindole-3-carboxylate
SMILESCN1C2CCCC1CC(OC(=O)c1cn(C)c3ccc(F)cc13)C2.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H23FN2O2.C4H4O4/c1-21-11-17(16-8-12(20)6-7-18(16)21)19(23)24-15-9-13-4-3-5-14(10-15)22(13)2;5-3(6)1-2-4(7)8/h6-8,11,13-15H,3-5,9-10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyKQYNURCBLWTGIG-BTJKTKAUSA-N
MW446.48 g/mol
LogP3.20
Rot. Bonds4

About (Z)-but-2-enedioic acid;(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 5-fluoro-1-methylindole-3-carboxylate

(Z)-but-2-enedioic acid;(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 5-fluoro-1-methylindole-3-carboxylate (PubChem CID 70357212) has the molecular formula C23H27FN2O6 and a molecular weight of 446.48 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 5-fluoro-1-methylindole-3-carboxylate.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 5-fluoro-1-methylindole-3-carboxylate
PubChem CID70357212
Molecular FormulaC23H27FN2O6
Molecular Weight446.48 g/mol
Exact Mass446.19
IUPAC Name(Z)-but-2-enedioic acid;(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 5-fluoro-1-methylindole-3-carboxylate
SMILESCN1C2CCCC1CC(OC(=O)c1cn(C)c3ccc(F)cc13)C2.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H23FN2O2.C4H4O4/c1-21-11-17(16-8-12(20)6-7-18(16)21)19(23)24-15-9-13-4-3-5-14(10-15)22(13)2;5-3(6)1-2-4(7)8/h6-8,11,13-15H,3-5,9-10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyKQYNURCBLWTGIG-BTJKTKAUSA-N
XLogP3.20
TPSA109.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 5-fluoro-1-methylindole-3-carboxylate?
The IUPAC name of (Z)-but-2-enedioic acid;(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 5-fluoro-1-methylindole-3-carboxylate (CID 70357212) is (Z)-but-2-enedioic acid;(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 5-fluoro-1-methylindole-3-carboxylate.
What is the SMILES notation for (Z)-but-2-enedioic acid;(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 5-fluoro-1-methylindole-3-carboxylate?
The canonical SMILES for (Z)-but-2-enedioic acid;(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 5-fluoro-1-methylindole-3-carboxylate is CN1C2CCCC1CC(OC(=O)c1cn(C)c3ccc(F)cc13)C2.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 5-fluoro-1-methylindole-3-carboxylate?
The InChIKey is KQYNURCBLWTGIG-BTJKTKAUSA-N. The full InChI is InChI=1S/C19H23FN2O2.C4H4O4/c1-21-11-17(16-8-12(20)6-7-18(16)21)19(23)24-15-9-13-4-3-5-14(10-15)22(13)2;5-3(6)1-2-4(7)8/h6-8,11,13-15H,3-5,9-10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 5-fluoro-1-methylindole-3-carboxylate?
(Z)-but-2-enedioic acid;(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 5-fluoro-1-methylindole-3-carboxylate has a molecular weight of 446.48 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 5-fluoro-1-methylindole-3-carboxylate is sourced from PubChem (CID 70357212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).