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

C24H24FN3O2 — CID 123297188

IUPAC4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2-methyl-4,6,7,8,9,9a-hexahydropyrrolo[3,4-a]indolizine-1,3-diol
SMILESCn1c(O)c2c(c1O)C1CCCCN1C2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIInChI=1S/C24H24FN3O2/c1-27-23(29)21-19-7-2-3-12-28(19)20(22(21)24(27)30)11-10-18-9-8-16(14-26-18)15-5-4-6-17(25)13-15/h4-6,8-11,13-14,19-20,29-30H,2-3,7,12H2,1H3/b11-10+
InChIKeyUKQYPIUDHUSRFS-ZHACJKMWSA-N
MW405.47 g/mol
LogP4.93
Rot. Bonds3

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

4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2-methyl-4,6,7,8,9,9a-hexahydropyrrolo[3,4-a]indolizine-1,3-diol (PubChem CID 123297188) has the molecular formula C24H24FN3O2 and a molecular weight of 405.47 g/mol. Its IUPAC name is 4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2-methyl-4,6,7,8,9,9a-hexahydropyrrolo[3,4-a]indolizine-1,3-diol.

Molecular Properties

Compound Name4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2-methyl-4,6,7,8,9,9a-hexahydropyrrolo[3,4-a]indolizine-1,3-diol
PubChem CID123297188
Molecular FormulaC24H24FN3O2
Molecular Weight405.47 g/mol
Exact Mass405.19
IUPAC Name4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2-methyl-4,6,7,8,9,9a-hexahydropyrrolo[3,4-a]indolizine-1,3-diol
SMILESCn1c(O)c2c(c1O)C1CCCCN1C2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIInChI=1S/C24H24FN3O2/c1-27-23(29)21-19-7-2-3-12-28(19)20(22(21)24(27)30)11-10-18-9-8-16(14-26-18)15-5-4-6-17(25)13-15/h4-6,8-11,13-14,19-20,29-30H,2-3,7,12H2,1H3/b11-10+
InChIKeyUKQYPIUDHUSRFS-ZHACJKMWSA-N
XLogP4.93
TPSA61.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2-methyl-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 4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2-methyl-4,6,7,8,9,9a-hexahydropyrrolo[3,4-a]indolizine-1,3-diol?
The IUPAC name of 4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2-methyl-4,6,7,8,9,9a-hexahydropyrrolo[3,4-a]indolizine-1,3-diol (CID 123297188) is 4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2-methyl-4,6,7,8,9,9a-hexahydropyrrolo[3,4-a]indolizine-1,3-diol.
What is the SMILES notation for 4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2-methyl-4,6,7,8,9,9a-hexahydropyrrolo[3,4-a]indolizine-1,3-diol?
The canonical SMILES for 4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2-methyl-4,6,7,8,9,9a-hexahydropyrrolo[3,4-a]indolizine-1,3-diol is Cn1c(O)c2c(c1O)C1CCCCN1C2/C=C/c1ccc(-c2cccc(F)c2)cn1.
What is the InChIKey of 4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2-methyl-4,6,7,8,9,9a-hexahydropyrrolo[3,4-a]indolizine-1,3-diol?
The InChIKey is UKQYPIUDHUSRFS-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H24FN3O2/c1-27-23(29)21-19-7-2-3-12-28(19)20(22(21)24(27)30)11-10-18-9-8-16(14-26-18)15-5-4-6-17(25)13-15/h4-6,8-11,13-14,19-20,29-30H,2-3,7,12H2,1H3/b11-10+.
What are the key properties of 4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2-methyl-4,6,7,8,9,9a-hexahydropyrrolo[3,4-a]indolizine-1,3-diol?
4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2-methyl-4,6,7,8,9,9a-hexahydropyrrolo[3,4-a]indolizine-1,3-diol has a molecular weight of 405.47 g/mol, XLogP of 4.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2-methyl-4,6,7,8,9,9a-hexahydropyrrolo[3,4-a]indolizine-1,3-diol is sourced from PubChem (CID 123297188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).