1-[(11aS)-7-chloro-9-fluoro-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-10-yl]-2-pyridin-4-ylpropan-2-ol

C22H23ClFN3O — CID 118481732

IUPAC1-[(11aS)-7-chloro-9-fluoro-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-10-yl]-2-pyridin-4-ylpropan-2-ol
SMILESCC(O)(Cn1c2c(c3cc(Cl)cc(F)c31)CN1CCC[C@H]1C2)c1ccncc1
InChIInChI=1S/C22H23ClFN3O/c1-22(28,14-4-6-25-7-5-14)13-27-20-11-16-3-2-8-26(16)12-18(20)17-9-15(23)10-19(24)21(17)27/h4-7,9-10,16,28H,2-3,8,11-13H2,1H3/t16-,22?/m0/s1
InChIKeyCRRYPJHZEJBNGH-CISYCMJJSA-N
MW399.90 g/mol
LogP4.26
Rot. Bonds3

About 1-[(11aS)-7-chloro-9-fluoro-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-10-yl]-2-pyridin-4-ylpropan-2-ol

1-[(11aS)-7-chloro-9-fluoro-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-10-yl]-2-pyridin-4-ylpropan-2-ol (PubChem CID 118481732) has the molecular formula C22H23ClFN3O and a molecular weight of 399.90 g/mol. Its IUPAC name is 1-[(11aS)-7-chloro-9-fluoro-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-10-yl]-2-pyridin-4-ylpropan-2-ol.

Molecular Properties

Compound Name1-[(11aS)-7-chloro-9-fluoro-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-10-yl]-2-pyridin-4-ylpropan-2-ol
PubChem CID118481732
Molecular FormulaC22H23ClFN3O
Molecular Weight399.90 g/mol
Exact Mass399.15
IUPAC Name1-[(11aS)-7-chloro-9-fluoro-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-10-yl]-2-pyridin-4-ylpropan-2-ol
SMILESCC(O)(Cn1c2c(c3cc(Cl)cc(F)c31)CN1CCC[C@H]1C2)c1ccncc1
InChIInChI=1S/C22H23ClFN3O/c1-22(28,14-4-6-25-7-5-14)13-27-20-11-16-3-2-8-26(16)12-18(20)17-9-15(23)10-19(24)21(17)27/h4-7,9-10,16,28H,2-3,8,11-13H2,1H3/t16-,22?/m0/s1
InChIKeyCRRYPJHZEJBNGH-CISYCMJJSA-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'}

Analyze 1-[(11aS)-7-chloro-9-fluoro-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-10-yl]-2-pyridin-4-ylpropan-2-ol with MolForge

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Related Compounds

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-(7,9-difluoro-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-10-yl)-2-pyridin-3-ylpropan-2-ol;1-(9-fluoro-7-methyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-10-yl)-2-pyridin-3-ylpropan-2-ol;1-(9-fluoro-7-methyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-10-yl)-2-pyridin-4-ylpropan-2-ol
CID 162248897
1-(8-fluoro-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-2-pyridin-3-ylpropan-2-ol
CID 73050893
7-chloro-10-[(E)-2-pyrimidin-4-ylprop-1-enyl]-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indole
CID 51356102
2-(4-chlorophenyl)-1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)propan-2-ol
CID 71008132
1-(7-fluoro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-pyridin-4-ylpropan-2-ol
CID 59368143
2-pyridin-4-yl-1-[10-(trifluoromethyl)-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]propan-2-ol
CID 73331113
1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 71008461
1-(11-fluoro-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-2-pyridin-4-ylpropan-2-ol
CID 73296739
1-(8-chloro-2-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-methyl-2-pyridin-4-ylbutan-2-ol
CID 91194001
2-(4-chlorophenyl)-1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)propan-2-ol;1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-(4-fluorophenyl)propan-2-ol;1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-(4-methoxyphenyl)propan-2-ol;1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-phenylpropan-2-ol
CID 162116015
1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropan-2-ol
CID 159792916
ethyl 2-(6-chloro-1,2,3,3a,4,10-hexahydroindolizino[6,7-b]indol-9-yl)acetate
CID 58450012

Frequently Asked Questions

What is the IUPAC name of 1-[(11aS)-7-chloro-9-fluoro-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-10-yl]-2-pyridin-4-ylpropan-2-ol?
The IUPAC name of 1-[(11aS)-7-chloro-9-fluoro-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-10-yl]-2-pyridin-4-ylpropan-2-ol (CID 118481732) is 1-[(11aS)-7-chloro-9-fluoro-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-10-yl]-2-pyridin-4-ylpropan-2-ol.
What is the SMILES notation for 1-[(11aS)-7-chloro-9-fluoro-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-10-yl]-2-pyridin-4-ylpropan-2-ol?
The canonical SMILES for 1-[(11aS)-7-chloro-9-fluoro-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-10-yl]-2-pyridin-4-ylpropan-2-ol is CC(O)(Cn1c2c(c3cc(Cl)cc(F)c31)CN1CCC[C@H]1C2)c1ccncc1.
What is the InChIKey of 1-[(11aS)-7-chloro-9-fluoro-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-10-yl]-2-pyridin-4-ylpropan-2-ol?
The InChIKey is CRRYPJHZEJBNGH-CISYCMJJSA-N. The full InChI is InChI=1S/C22H23ClFN3O/c1-22(28,14-4-6-25-7-5-14)13-27-20-11-16-3-2-8-26(16)12-18(20)17-9-15(23)10-19(24)21(17)27/h4-7,9-10,16,28H,2-3,8,11-13H2,1H3/t16-,22?/m0/s1.
What are the key properties of 1-[(11aS)-7-chloro-9-fluoro-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-10-yl]-2-pyridin-4-ylpropan-2-ol?
1-[(11aS)-7-chloro-9-fluoro-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-10-yl]-2-pyridin-4-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-[(11aS)-7-chloro-9-fluoro-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-10-yl]-2-pyridin-4-ylpropan-2-ol is sourced from PubChem (CID 118481732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).