3-[(7R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-5-fluoro-1-(3-methylphenyl)indole

C23H25FN2 — CID 20666237

IUPAC3-[(7R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-5-fluoro-1-(3-methylphenyl)indole
SMILESCc1cccc(-n2cc([C@@H]3CCN4CCC[C@H]4C3)c3cc(F)ccc32)c1
InChIInChI=1S/C23H25FN2/c1-16-4-2-5-20(12-16)26-15-22(21-14-18(24)7-8-23(21)26)17-9-11-25-10-3-6-19(25)13-17/h2,4-5,7-8,12,14-15,17,19H,3,6,9-11,13H2,1H3/t17-,19+/m1/s1
InChIKeyIFIMIMRWJFQHQU-MJGOQNOKSA-N
MW348.47 g/mol
LogP5.42
Rot. Bonds2

About 3-[(7R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-5-fluoro-1-(3-methylphenyl)indole

3-[(7R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-5-fluoro-1-(3-methylphenyl)indole (PubChem CID 20666237) has the molecular formula C23H25FN2 and a molecular weight of 348.47 g/mol. Its IUPAC name is 3-[(7R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-5-fluoro-1-(3-methylphenyl)indole.

Molecular Properties

Compound Name3-[(7R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-5-fluoro-1-(3-methylphenyl)indole
PubChem CID20666237
Molecular FormulaC23H25FN2
Molecular Weight348.47 g/mol
Exact Mass348.20
IUPAC Name3-[(7R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-5-fluoro-1-(3-methylphenyl)indole
SMILESCc1cccc(-n2cc([C@@H]3CCN4CCC[C@H]4C3)c3cc(F)ccc32)c1
InChIInChI=1S/C23H25FN2/c1-16-4-2-5-20(12-16)26-15-22(21-14-18(24)7-8-23(21)26)17-9-11-25-10-3-6-19(25)13-17/h2,4-5,7-8,12,14-15,17,19H,3,6,9-11,13H2,1H3/t17-,19+/m1/s1
InChIKeyIFIMIMRWJFQHQU-MJGOQNOKSA-N
XLogP5.42
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.47
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(7R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-5-fluoro-1-(3-methylphenyl)indole?
The IUPAC name of 3-[(7R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-5-fluoro-1-(3-methylphenyl)indole (CID 20666237) is 3-[(7R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-5-fluoro-1-(3-methylphenyl)indole.
What is the SMILES notation for 3-[(7R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-5-fluoro-1-(3-methylphenyl)indole?
The canonical SMILES for 3-[(7R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-5-fluoro-1-(3-methylphenyl)indole is Cc1cccc(-n2cc([C@@H]3CCN4CCC[C@H]4C3)c3cc(F)ccc32)c1.
What is the InChIKey of 3-[(7R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-5-fluoro-1-(3-methylphenyl)indole?
The InChIKey is IFIMIMRWJFQHQU-MJGOQNOKSA-N. The full InChI is InChI=1S/C23H25FN2/c1-16-4-2-5-20(12-16)26-15-22(21-14-18(24)7-8-23(21)26)17-9-11-25-10-3-6-19(25)13-17/h2,4-5,7-8,12,14-15,17,19H,3,6,9-11,13H2,1H3/t17-,19+/m1/s1.
What are the key properties of 3-[(7R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-5-fluoro-1-(3-methylphenyl)indole?
3-[(7R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-5-fluoro-1-(3-methylphenyl)indole has a molecular weight of 348.47 g/mol, XLogP of 5.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-5-fluoro-1-(3-methylphenyl)indole is sourced from PubChem (CID 20666237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).