(4aS,9bR)-2-benzyl-8-bromo-6-methyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridine

C20H22BrN — CID 58827029

IUPAC(4aS,9bR)-2-benzyl-8-bromo-6-methyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridine
SMILESCc1cc(Br)cc2c1C[C@H]1CCN(Cc3ccccc3)C[C@@H]21
InChIInChI=1S/C20H22BrN/c1-14-9-17(21)11-19-18(14)10-16-7-8-22(13-20(16)19)12-15-5-3-2-4-6-15/h2-6,9,11,16,20H,7-8,10,12-13H2,1H3/t16-,20-/m1/s1
InChIKeyDTWQHNLIIRTFKA-OXQOHEQNSA-N
MW356.31 g/mol
LogP4.92
Rot. Bonds2

About (4aS,9bR)-2-benzyl-8-bromo-6-methyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridine

(4aS,9bR)-2-benzyl-8-bromo-6-methyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridine (PubChem CID 58827029) has the molecular formula C20H22BrN and a molecular weight of 356.31 g/mol. Its IUPAC name is (4aS,9bR)-2-benzyl-8-bromo-6-methyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridine.

Molecular Properties

Compound Name(4aS,9bR)-2-benzyl-8-bromo-6-methyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridine
PubChem CID58827029
Molecular FormulaC20H22BrN
Molecular Weight356.31 g/mol
Exact Mass355.09
IUPAC Name(4aS,9bR)-2-benzyl-8-bromo-6-methyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridine
SMILESCc1cc(Br)cc2c1C[C@H]1CCN(Cc3ccccc3)C[C@@H]21
InChIInChI=1S/C20H22BrN/c1-14-9-17(21)11-19-18(14)10-16-7-8-22(13-20(16)19)12-15-5-3-2-4-6-15/h2-6,9,11,16,20H,7-8,10,12-13H2,1H3/t16-,20-/m1/s1
InChIKeyDTWQHNLIIRTFKA-OXQOHEQNSA-N
XLogP4.92
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4aS,9bR)-2-benzyl-8-bromo-6-methyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridine?
The IUPAC name of (4aS,9bR)-2-benzyl-8-bromo-6-methyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridine (CID 58827029) is (4aS,9bR)-2-benzyl-8-bromo-6-methyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridine.
What is the SMILES notation for (4aS,9bR)-2-benzyl-8-bromo-6-methyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridine?
The canonical SMILES for (4aS,9bR)-2-benzyl-8-bromo-6-methyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridine is Cc1cc(Br)cc2c1C[C@H]1CCN(Cc3ccccc3)C[C@@H]21.
What is the InChIKey of (4aS,9bR)-2-benzyl-8-bromo-6-methyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridine?
The InChIKey is DTWQHNLIIRTFKA-OXQOHEQNSA-N. The full InChI is InChI=1S/C20H22BrN/c1-14-9-17(21)11-19-18(14)10-16-7-8-22(13-20(16)19)12-15-5-3-2-4-6-15/h2-6,9,11,16,20H,7-8,10,12-13H2,1H3/t16-,20-/m1/s1.
What are the key properties of (4aS,9bR)-2-benzyl-8-bromo-6-methyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridine?
(4aS,9bR)-2-benzyl-8-bromo-6-methyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridine has a molecular weight of 356.31 g/mol, XLogP of 4.92, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9bR)-2-benzyl-8-bromo-6-methyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridine is sourced from PubChem (CID 58827029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).