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

C24H22FN3O2 — CID 123895938

IUPAC4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2-methyl-4,6,9,9a-tetrahydropyrrolo[3,4-a]indolizine-1,3-diol
SMILESCn1c(O)c2c(c1O)C1CC=CCN1C2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIInChI=1S/C24H22FN3O2/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/h2-6,8-11,13-14,19-20,29-30H,7,12H2,1H3/b11-10+
InChIKeyKXIZTRRDLCVJSQ-ZHACJKMWSA-N
MW403.46 g/mol
LogP4.71
Rot. Bonds3

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

4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2-methyl-4,6,9,9a-tetrahydropyrrolo[3,4-a]indolizine-1,3-diol (PubChem CID 123895938) has the molecular formula C24H22FN3O2 and a molecular weight of 403.46 g/mol. Its IUPAC name is 4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2-methyl-4,6,9,9a-tetrahydropyrrolo[3,4-a]indolizine-1,3-diol.

Molecular Properties

Compound Name4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2-methyl-4,6,9,9a-tetrahydropyrrolo[3,4-a]indolizine-1,3-diol
PubChem CID123895938
Molecular FormulaC24H22FN3O2
Molecular Weight403.46 g/mol
Exact Mass403.17
IUPAC Name4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2-methyl-4,6,9,9a-tetrahydropyrrolo[3,4-a]indolizine-1,3-diol
SMILESCn1c(O)c2c(c1O)C1CC=CCN1C2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIInChI=1S/C24H22FN3O2/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/h2-6,8-11,13-14,19-20,29-30H,7,12H2,1H3/b11-10+
InChIKeyKXIZTRRDLCVJSQ-ZHACJKMWSA-N
XLogP4.71
TPSA61.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2-methyl-4,6,9,9a-tetrahydropyrrolo[3,4-a]indolizine-1,3-diol?
The IUPAC name of 4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2-methyl-4,6,9,9a-tetrahydropyrrolo[3,4-a]indolizine-1,3-diol (CID 123895938) is 4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2-methyl-4,6,9,9a-tetrahydropyrrolo[3,4-a]indolizine-1,3-diol.
What is the SMILES notation for 4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2-methyl-4,6,9,9a-tetrahydropyrrolo[3,4-a]indolizine-1,3-diol?
The canonical SMILES for 4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2-methyl-4,6,9,9a-tetrahydropyrrolo[3,4-a]indolizine-1,3-diol is Cn1c(O)c2c(c1O)C1CC=CCN1C2/C=C/c1ccc(-c2cccc(F)c2)cn1.
What is the InChIKey of 4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2-methyl-4,6,9,9a-tetrahydropyrrolo[3,4-a]indolizine-1,3-diol?
The InChIKey is KXIZTRRDLCVJSQ-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H22FN3O2/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/h2-6,8-11,13-14,19-20,29-30H,7,12H2,1H3/b11-10+.
What are the key properties of 4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2-methyl-4,6,9,9a-tetrahydropyrrolo[3,4-a]indolizine-1,3-diol?
4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2-methyl-4,6,9,9a-tetrahydropyrrolo[3,4-a]indolizine-1,3-diol has a molecular weight of 403.46 g/mol, XLogP of 4.71, 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-4,6,9,9a-tetrahydropyrrolo[3,4-a]indolizine-1,3-diol is sourced from PubChem (CID 123895938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).