[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 5-fluoro-1H-indole-3-carboxylate

C17H19FN2O2 — CID 11580890

IUPAC[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 5-fluoro-1H-indole-3-carboxylate
SMILESO=C(OC[C@@H]1CCN2CCC[C@@H]12)c1c[nH]c2ccc(F)cc12
InChIInChI=1S/C17H19FN2O2/c18-12-3-4-15-13(8-12)14(9-19-15)17(21)22-10-11-5-7-20-6-1-2-16(11)20/h3-4,8-9,11,16,19H,1-2,5-7,10H2/t11-,16-/m0/s1
InChIKeyGEYWOYIZWUBCMC-ZBEGNZNMSA-N
MW302.35 g/mol
LogP2.95
Rot. Bonds3

About [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 5-fluoro-1H-indole-3-carboxylate

[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 5-fluoro-1H-indole-3-carboxylate (PubChem CID 11580890) has the molecular formula C17H19FN2O2 and a molecular weight of 302.35 g/mol. Its IUPAC name is [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 5-fluoro-1H-indole-3-carboxylate.

Molecular Properties

Compound Name[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 5-fluoro-1H-indole-3-carboxylate
PubChem CID11580890
Molecular FormulaC17H19FN2O2
Molecular Weight302.35 g/mol
Exact Mass302.14
IUPAC Name[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 5-fluoro-1H-indole-3-carboxylate
SMILESO=C(OC[C@@H]1CCN2CCC[C@@H]12)c1c[nH]c2ccc(F)cc12
InChIInChI=1S/C17H19FN2O2/c18-12-3-4-15-13(8-12)14(9-19-15)17(21)22-10-11-5-7-20-6-1-2-16(11)20/h3-4,8-9,11,16,19H,1-2,5-7,10H2/t11-,16-/m0/s1
InChIKeyGEYWOYIZWUBCMC-ZBEGNZNMSA-N
XLogP2.95
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 5-fluoro-1H-indole-3-carboxylate with MolForge

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Related Compounds

Tropisetron
CID 656665
Tropisetron hydrochloride
CID 656664
Methyl indole-3-carboxylate
CID 589098
1H-Indole-3-carboxylic acid, octahydro-3-oxo-2,6-methano-2H-quinolizin-8-yl ester, stereoisomer
CID 3033818
(3-endo)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 1H-indole-3-carboxylic acid ester monohydrochloride
CID 9818540
SB 203186
CID 3272300
8-Methyl-8-azabicyclo(3.2.1)octan-3-yl 1H-indole-3-carboxylate
CID 5595
1-Piperidinylethyl-1H-indole-3-carboxylate hydrochloride
CID 9926639
Methyl 1-methyl-1H-indole-3-carboxylate
CID 842006
Dolasetron mesylate
CID 60654
Nortropisetron
CID 10199314
(3Z)-5-fluoro-3-({4-oxo-2H,4H,6H,7H-pyrano[3,4-c]pyrrol-1-yl}methylidene)-2,3-dihydro-1H-indol-2-one
CID 5331087

Frequently Asked Questions

What is the IUPAC name of [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 5-fluoro-1H-indole-3-carboxylate?
The IUPAC name of [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 5-fluoro-1H-indole-3-carboxylate (CID 11580890) is [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 5-fluoro-1H-indole-3-carboxylate.
What is the SMILES notation for [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 5-fluoro-1H-indole-3-carboxylate?
The canonical SMILES for [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 5-fluoro-1H-indole-3-carboxylate is O=C(OC[C@@H]1CCN2CCC[C@@H]12)c1c[nH]c2ccc(F)cc12.
What is the InChIKey of [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 5-fluoro-1H-indole-3-carboxylate?
The InChIKey is GEYWOYIZWUBCMC-ZBEGNZNMSA-N. The full InChI is InChI=1S/C17H19FN2O2/c18-12-3-4-15-13(8-12)14(9-19-15)17(21)22-10-11-5-7-20-6-1-2-16(11)20/h3-4,8-9,11,16,19H,1-2,5-7,10H2/t11-,16-/m0/s1.
What are the key properties of [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 5-fluoro-1H-indole-3-carboxylate?
[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 5-fluoro-1H-indole-3-carboxylate has a molecular weight of 302.35 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 5-fluoro-1H-indole-3-carboxylate is sourced from PubChem (CID 11580890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).