(2S)-1-[(11cR)-10-(trifluoromethyl)-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-2-pyridin-4-ylpropan-2-ol

C23H24F3N3O — CID 118481802

IUPAC(2S)-1-[(11cR)-10-(trifluoromethyl)-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-2-pyridin-4-ylpropan-2-ol
SMILESC[C@@](O)(Cn1c2c(c3cc(C(F)(F)F)ccc31)[C@H]1CCCN1CC2)c1ccncc1
InChIInChI=1S/C23H24F3N3O/c1-22(30,15-6-9-27-10-7-15)14-29-18-5-4-16(23(24,25)26)13-17(18)21-19-3-2-11-28(19)12-8-20(21)29/h4-7,9-10,13,19,30H,2-3,8,11-12,14H2,1H3/t19-,22-/m1/s1
InChIKeyYTMXQURWZIXDLG-DENIHFKCSA-N
MW415.46 g/mol
LogP4.66
Rot. Bonds3

About (2S)-1-[(11cR)-10-(trifluoromethyl)-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-2-pyridin-4-ylpropan-2-ol

(2S)-1-[(11cR)-10-(trifluoromethyl)-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-2-pyridin-4-ylpropan-2-ol (PubChem CID 118481802) has the molecular formula C23H24F3N3O and a molecular weight of 415.46 g/mol. Its IUPAC name is (2S)-1-[(11cR)-10-(trifluoromethyl)-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-2-pyridin-4-ylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(11cR)-10-(trifluoromethyl)-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-2-pyridin-4-ylpropan-2-ol
PubChem CID118481802
Molecular FormulaC23H24F3N3O
Molecular Weight415.46 g/mol
Exact Mass415.19
IUPAC Name(2S)-1-[(11cR)-10-(trifluoromethyl)-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-2-pyridin-4-ylpropan-2-ol
SMILESC[C@@](O)(Cn1c2c(c3cc(C(F)(F)F)ccc31)[C@H]1CCCN1CC2)c1ccncc1
InChIInChI=1S/C23H24F3N3O/c1-22(30,15-6-9-27-10-7-15)14-29-18-5-4-16(23(24,25)26)13-17(18)21-19-3-2-11-28(19)12-8-20(21)29/h4-7,9-10,13,19,30H,2-3,8,11-12,14H2,1H3/t19-,22-/m1/s1
InChIKeyYTMXQURWZIXDLG-DENIHFKCSA-N
XLogP4.66
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-1-[(11cR)-10-(trifluoromethyl)-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-2-pyridin-4-ylpropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(11cR)-10-(trifluoromethyl)-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-2-pyridin-4-ylpropan-2-ol?
The IUPAC name of (2S)-1-[(11cR)-10-(trifluoromethyl)-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-2-pyridin-4-ylpropan-2-ol (CID 118481802) is (2S)-1-[(11cR)-10-(trifluoromethyl)-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-2-pyridin-4-ylpropan-2-ol.
What is the SMILES notation for (2S)-1-[(11cR)-10-(trifluoromethyl)-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-2-pyridin-4-ylpropan-2-ol?
The canonical SMILES for (2S)-1-[(11cR)-10-(trifluoromethyl)-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-2-pyridin-4-ylpropan-2-ol is C[C@@](O)(Cn1c2c(c3cc(C(F)(F)F)ccc31)[C@H]1CCCN1CC2)c1ccncc1.
What is the InChIKey of (2S)-1-[(11cR)-10-(trifluoromethyl)-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-2-pyridin-4-ylpropan-2-ol?
The InChIKey is YTMXQURWZIXDLG-DENIHFKCSA-N. The full InChI is InChI=1S/C23H24F3N3O/c1-22(30,15-6-9-27-10-7-15)14-29-18-5-4-16(23(24,25)26)13-17(18)21-19-3-2-11-28(19)12-8-20(21)29/h4-7,9-10,13,19,30H,2-3,8,11-12,14H2,1H3/t19-,22-/m1/s1.
What are the key properties of (2S)-1-[(11cR)-10-(trifluoromethyl)-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-2-pyridin-4-ylpropan-2-ol?
(2S)-1-[(11cR)-10-(trifluoromethyl)-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-2-pyridin-4-ylpropan-2-ol has a molecular weight of 415.46 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(11cR)-10-(trifluoromethyl)-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-2-pyridin-4-ylpropan-2-ol is sourced from PubChem (CID 118481802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).