2-ethyl-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,6,7,8,9,9a-hexahydropyrrolo[3,4-a]indolizine-1,3-diol

C25H26FN3O2 — CID 123721241

IUPAC2-ethyl-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,6,7,8,9,9a-hexahydropyrrolo[3,4-a]indolizine-1,3-diol
SMILESCCn1c(O)c2c(c1O)C1CCCCN1C2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIInChI=1S/C25H26FN3O2/c1-2-28-24(30)22-20-8-3-4-13-29(20)21(23(22)25(28)31)12-11-19-10-9-17(15-27-19)16-6-5-7-18(26)14-16/h5-7,9-12,14-15,20-21,30-31H,2-4,8,13H2,1H3/b12-11+
InChIKeyOOWDDZYFKNWCNH-VAWYXSNFSA-N
MW419.50 g/mol
LogP5.42
Rot. Bonds4

About 2-ethyl-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,6,7,8,9,9a-hexahydropyrrolo[3,4-a]indolizine-1,3-diol

2-ethyl-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,6,7,8,9,9a-hexahydropyrrolo[3,4-a]indolizine-1,3-diol (PubChem CID 123721241) has the molecular formula C25H26FN3O2 and a molecular weight of 419.50 g/mol. Its IUPAC name is 2-ethyl-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,6,7,8,9,9a-hexahydropyrrolo[3,4-a]indolizine-1,3-diol.

Molecular Properties

Compound Name2-ethyl-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,6,7,8,9,9a-hexahydropyrrolo[3,4-a]indolizine-1,3-diol
PubChem CID123721241
Molecular FormulaC25H26FN3O2
Molecular Weight419.50 g/mol
Exact Mass419.20
IUPAC Name2-ethyl-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,6,7,8,9,9a-hexahydropyrrolo[3,4-a]indolizine-1,3-diol
SMILESCCn1c(O)c2c(c1O)C1CCCCN1C2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIInChI=1S/C25H26FN3O2/c1-2-28-24(30)22-20-8-3-4-13-29(20)21(23(22)25(28)31)12-11-19-10-9-17(15-27-19)16-6-5-7-18(26)14-16/h5-7,9-12,14-15,20-21,30-31H,2-4,8,13H2,1H3/b12-11+
InChIKeyOOWDDZYFKNWCNH-VAWYXSNFSA-N
XLogP5.42
TPSA61.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.50
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-ethyl-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,6,7,8,9,9a-hexahydropyrrolo[3,4-a]indolizine-1,3-diol with MolForge

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Related Compounds

1-(3h-Imidazo[4,5-C]pyridin-2-Yl)-3,4-Dihydropyrido[2,1-A]isoindol-6(2h)-One
CID 135566392
1-{3-H-imidazo[4,5-c]pyridin-2-yl}-3,4-dihydro-2H-pyrido[2,1-a]-isoindole-6-one
CID 136360144
(1Z)-1-imidazo[4,5-c]pyridin-2-ylidene-3,4-dihydro-2H-pyrido[1,2-b]isoindol-6-ol
CID 135510969
[3-(4-Fluorophenyl)-2-(4-pyridyl)-6,7-dihydro-5H-pyrrolizin-1-yl]methanol
CID 9815102
[2-(4-Fluorophenyl)-3-(4-pyridyl)-6,7-dihydro-5H-pyrrolizin-1-yl]methanol
CID 9901204
[3-(4-Fluorophenyl)-2-pyridin-4-yl-5,6,7,8-tetrahydroindolizin-1-yl]methanol
CID 9966948
1-[4-[8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]indol-2-ol
CID 20469943
1-[4-[8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]pyrrol-2-ol
CID 20469989
1-[4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]indol-2-ol
CID 22820723
1-[4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]pyrrol-2-ol
CID 22820724
2-Methyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-4,9-dihydrobenzo[f]isoindole-1,3-diol
CID 54064308
1-[4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]pyrrole-2,5-diol
CID 57178331

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,6,7,8,9,9a-hexahydropyrrolo[3,4-a]indolizine-1,3-diol?
The IUPAC name of 2-ethyl-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,6,7,8,9,9a-hexahydropyrrolo[3,4-a]indolizine-1,3-diol (CID 123721241) is 2-ethyl-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,6,7,8,9,9a-hexahydropyrrolo[3,4-a]indolizine-1,3-diol.
What is the SMILES notation for 2-ethyl-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,6,7,8,9,9a-hexahydropyrrolo[3,4-a]indolizine-1,3-diol?
The canonical SMILES for 2-ethyl-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,6,7,8,9,9a-hexahydropyrrolo[3,4-a]indolizine-1,3-diol is CCn1c(O)c2c(c1O)C1CCCCN1C2/C=C/c1ccc(-c2cccc(F)c2)cn1.
What is the InChIKey of 2-ethyl-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,6,7,8,9,9a-hexahydropyrrolo[3,4-a]indolizine-1,3-diol?
The InChIKey is OOWDDZYFKNWCNH-VAWYXSNFSA-N. The full InChI is InChI=1S/C25H26FN3O2/c1-2-28-24(30)22-20-8-3-4-13-29(20)21(23(22)25(28)31)12-11-19-10-9-17(15-27-19)16-6-5-7-18(26)14-16/h5-7,9-12,14-15,20-21,30-31H,2-4,8,13H2,1H3/b12-11+.
What are the key properties of 2-ethyl-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,6,7,8,9,9a-hexahydropyrrolo[3,4-a]indolizine-1,3-diol?
2-ethyl-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,6,7,8,9,9a-hexahydropyrrolo[3,4-a]indolizine-1,3-diol has a molecular weight of 419.50 g/mol, XLogP of 5.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,6,7,8,9,9a-hexahydropyrrolo[3,4-a]indolizine-1,3-diol is sourced from PubChem (CID 123721241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).