1-(10-chloro-8-fluoro-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-2-pyridin-3-ylpropan-2-ol

C22H23ClFN3O — CID 118489647

IUPAC1-(10-chloro-8-fluoro-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-2-pyridin-3-ylpropan-2-ol
SMILESCC(O)(Cn1c2c(c3cc(Cl)cc(F)c31)C1CCCN1CC2)c1cccnc1
InChIInChI=1S/C22H23ClFN3O/c1-22(28,14-4-2-7-25-12-14)13-27-19-6-9-26-8-3-5-18(26)20(19)16-10-15(23)11-17(24)21(16)27/h2,4,7,10-12,18,28H,3,5-6,8-9,13H2,1H3
InChIKeyDAQOKXJFPNPZBW-UHFFFAOYSA-N
MW399.90 g/mol
LogP4.43
Rot. Bonds3

About 1-(10-chloro-8-fluoro-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-2-pyridin-3-ylpropan-2-ol

1-(10-chloro-8-fluoro-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-2-pyridin-3-ylpropan-2-ol (PubChem CID 118489647) has the molecular formula C22H23ClFN3O and a molecular weight of 399.90 g/mol. Its IUPAC name is 1-(10-chloro-8-fluoro-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-2-pyridin-3-ylpropan-2-ol.

Molecular Properties

Compound Name1-(10-chloro-8-fluoro-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-2-pyridin-3-ylpropan-2-ol
PubChem CID118489647
Molecular FormulaC22H23ClFN3O
Molecular Weight399.90 g/mol
Exact Mass399.15
IUPAC Name1-(10-chloro-8-fluoro-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-2-pyridin-3-ylpropan-2-ol
SMILESCC(O)(Cn1c2c(c3cc(Cl)cc(F)c31)C1CCCN1CC2)c1cccnc1
InChIInChI=1S/C22H23ClFN3O/c1-22(28,14-4-2-7-25-12-14)13-27-19-6-9-26-8-3-5-18(26)20(19)16-10-15(23)11-17(24)21(16)27/h2,4,7,10-12,18,28H,3,5-6,8-9,13H2,1H3
InChIKeyDAQOKXJFPNPZBW-UHFFFAOYSA-N
XLogP4.43
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(10-chloro-8-fluoro-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-2-pyridin-3-ylpropan-2-ol?
The IUPAC name of 1-(10-chloro-8-fluoro-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-2-pyridin-3-ylpropan-2-ol (CID 118489647) is 1-(10-chloro-8-fluoro-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-2-pyridin-3-ylpropan-2-ol.
What is the SMILES notation for 1-(10-chloro-8-fluoro-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-2-pyridin-3-ylpropan-2-ol?
The canonical SMILES for 1-(10-chloro-8-fluoro-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-2-pyridin-3-ylpropan-2-ol is CC(O)(Cn1c2c(c3cc(Cl)cc(F)c31)C1CCCN1CC2)c1cccnc1.
What is the InChIKey of 1-(10-chloro-8-fluoro-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-2-pyridin-3-ylpropan-2-ol?
The InChIKey is DAQOKXJFPNPZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN3O/c1-22(28,14-4-2-7-25-12-14)13-27-19-6-9-26-8-3-5-18(26)20(19)16-10-15(23)11-17(24)21(16)27/h2,4,7,10-12,18,28H,3,5-6,8-9,13H2,1H3.
What are the key properties of 1-(10-chloro-8-fluoro-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-2-pyridin-3-ylpropan-2-ol?
1-(10-chloro-8-fluoro-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-2-pyridin-3-ylpropan-2-ol has a molecular weight of 399.90 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(10-chloro-8-fluoro-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-2-pyridin-3-ylpropan-2-ol is sourced from PubChem (CID 118489647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).