1-(7-chloro-9-fluoro-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-10-yl)-2-pyridin-3-ylpropan-2-ol

C22H23ClFN3O — CID 73295647

IUPAC1-(7-chloro-9-fluoro-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-10-yl)-2-pyridin-3-ylpropan-2-ol
SMILESCC(O)(Cn1c2c(c3cc(Cl)cc(F)c31)CN1CCCC1C2)c1cccnc1
InChIInChI=1S/C22H23ClFN3O/c1-22(28,14-4-2-6-25-11-14)13-27-20-10-16-5-3-7-26(16)12-18(20)17-8-15(23)9-19(24)21(17)27/h2,4,6,8-9,11,16,28H,3,5,7,10,12-13H2,1H3
InChIKeyVRNUOEIRGHJTOP-UHFFFAOYSA-N
MW399.90 g/mol
LogP4.26
Rot. Bonds3

About 1-(7-chloro-9-fluoro-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-10-yl)-2-pyridin-3-ylpropan-2-ol

1-(7-chloro-9-fluoro-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-10-yl)-2-pyridin-3-ylpropan-2-ol (PubChem CID 73295647) has the molecular formula C22H23ClFN3O and a molecular weight of 399.90 g/mol. Its IUPAC name is 1-(7-chloro-9-fluoro-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-10-yl)-2-pyridin-3-ylpropan-2-ol.

Molecular Properties

Compound Name1-(7-chloro-9-fluoro-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-10-yl)-2-pyridin-3-ylpropan-2-ol
PubChem CID73295647
Molecular FormulaC22H23ClFN3O
Molecular Weight399.90 g/mol
Exact Mass399.15
IUPAC Name1-(7-chloro-9-fluoro-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-10-yl)-2-pyridin-3-ylpropan-2-ol
SMILESCC(O)(Cn1c2c(c3cc(Cl)cc(F)c31)CN1CCCC1C2)c1cccnc1
InChIInChI=1S/C22H23ClFN3O/c1-22(28,14-4-2-6-25-11-14)13-27-20-10-16-5-3-7-26(16)12-18(20)17-8-15(23)9-19(24)21(17)27/h2,4,6,8-9,11,16,28H,3,5,7,10,12-13H2,1H3
InChIKeyVRNUOEIRGHJTOP-UHFFFAOYSA-N
XLogP4.26
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 ≤ 54.26
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-(7-chloro-9-fluoro-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-10-yl)-2-pyridin-3-ylpropan-2-ol?
The IUPAC name of 1-(7-chloro-9-fluoro-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-10-yl)-2-pyridin-3-ylpropan-2-ol (CID 73295647) is 1-(7-chloro-9-fluoro-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-10-yl)-2-pyridin-3-ylpropan-2-ol.
What is the SMILES notation for 1-(7-chloro-9-fluoro-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-10-yl)-2-pyridin-3-ylpropan-2-ol?
The canonical SMILES for 1-(7-chloro-9-fluoro-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-10-yl)-2-pyridin-3-ylpropan-2-ol is CC(O)(Cn1c2c(c3cc(Cl)cc(F)c31)CN1CCCC1C2)c1cccnc1.
What is the InChIKey of 1-(7-chloro-9-fluoro-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-10-yl)-2-pyridin-3-ylpropan-2-ol?
The InChIKey is VRNUOEIRGHJTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN3O/c1-22(28,14-4-2-6-25-11-14)13-27-20-10-16-5-3-7-26(16)12-18(20)17-8-15(23)9-19(24)21(17)27/h2,4,6,8-9,11,16,28H,3,5,7,10,12-13H2,1H3.
What are the key properties of 1-(7-chloro-9-fluoro-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-10-yl)-2-pyridin-3-ylpropan-2-ol?
1-(7-chloro-9-fluoro-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-10-yl)-2-pyridin-3-ylpropan-2-ol has a molecular weight of 399.90 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-9-fluoro-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-10-yl)-2-pyridin-3-ylpropan-2-ol is sourced from PubChem (CID 73295647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).