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

C21H21ClFN3O — CID 118481723

IUPAC(1S)-2-[(11cR)-10-chloro-8-fluoro-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-1-pyridin-3-ylethanol
SMILESO[C@H](Cn1c2c(c3cc(Cl)cc(F)c31)[C@H]1CCCN1CC2)c1cccnc1
InChIInChI=1S/C21H21ClFN3O/c22-14-9-15-20-17-4-2-7-25(17)8-5-18(20)26(21(15)16(23)10-14)12-19(27)13-3-1-6-24-11-13/h1,3,6,9-11,17,19,27H,2,4-5,7-8,12H2/t17-,19-/m1/s1
InChIKeyKNVLTTAWHLNJNL-IEBWSBKVSA-N
MW385.87 g/mol
LogP4.26
Rot. Bonds3

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

(1S)-2-[(11cR)-10-chloro-8-fluoro-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-1-pyridin-3-ylethanol (PubChem CID 118481723) has the molecular formula C21H21ClFN3O and a molecular weight of 385.87 g/mol. Its IUPAC name is (1S)-2-[(11cR)-10-chloro-8-fluoro-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-1-pyridin-3-ylethanol.

Molecular Properties

Compound Name(1S)-2-[(11cR)-10-chloro-8-fluoro-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-1-pyridin-3-ylethanol
PubChem CID118481723
Molecular FormulaC21H21ClFN3O
Molecular Weight385.87 g/mol
Exact Mass385.14
IUPAC Name(1S)-2-[(11cR)-10-chloro-8-fluoro-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-1-pyridin-3-ylethanol
SMILESO[C@H](Cn1c2c(c3cc(Cl)cc(F)c31)[C@H]1CCCN1CC2)c1cccnc1
InChIInChI=1S/C21H21ClFN3O/c22-14-9-15-20-17-4-2-7-25(17)8-5-18(20)26(21(15)16(23)10-14)12-19(27)13-3-1-6-24-11-13/h1,3,6,9-11,17,19,27H,2,4-5,7-8,12H2/t17-,19-/m1/s1
InChIKeyKNVLTTAWHLNJNL-IEBWSBKVSA-N
XLogP4.26
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.87
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 (1S)-2-[(11cR)-10-chloro-8-fluoro-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-1-pyridin-3-ylethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(11cR)-10-chloro-8-fluoro-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-1-pyridin-3-ylethanol?
The IUPAC name of (1S)-2-[(11cR)-10-chloro-8-fluoro-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-1-pyridin-3-ylethanol (CID 118481723) is (1S)-2-[(11cR)-10-chloro-8-fluoro-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-1-pyridin-3-ylethanol.
What is the SMILES notation for (1S)-2-[(11cR)-10-chloro-8-fluoro-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-1-pyridin-3-ylethanol?
The canonical SMILES for (1S)-2-[(11cR)-10-chloro-8-fluoro-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-1-pyridin-3-ylethanol is O[C@H](Cn1c2c(c3cc(Cl)cc(F)c31)[C@H]1CCCN1CC2)c1cccnc1.
What is the InChIKey of (1S)-2-[(11cR)-10-chloro-8-fluoro-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-1-pyridin-3-ylethanol?
The InChIKey is KNVLTTAWHLNJNL-IEBWSBKVSA-N. The full InChI is InChI=1S/C21H21ClFN3O/c22-14-9-15-20-17-4-2-7-25(17)8-5-18(20)26(21(15)16(23)10-14)12-19(27)13-3-1-6-24-11-13/h1,3,6,9-11,17,19,27H,2,4-5,7-8,12H2/t17-,19-/m1/s1.
What are the key properties of (1S)-2-[(11cR)-10-chloro-8-fluoro-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-1-pyridin-3-ylethanol?
(1S)-2-[(11cR)-10-chloro-8-fluoro-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-1-pyridin-3-ylethanol has a molecular weight of 385.87 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 (1S)-2-[(11cR)-10-chloro-8-fluoro-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-1-pyridin-3-ylethanol is sourced from PubChem (CID 118481723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).