1-[(1S,3S)-1-[4-(1-bicyclo[1.1.1]pentanylamino)phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-chloroethanone

C26H27ClN2O — CID 147795156

About 1-[(1S,3S)-1-[4-(1-bicyclo[1.1.1]pentanylamino)phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-chloroethanone

1-[(1S,3S)-1-[4-(1-bicyclo[1.1.1]pentanylamino)phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-chloroethanone (PubChem CID 147795156) has the molecular formula C26H27ClN2O and a molecular weight of 418.97 g/mol. Its IUPAC name is 1-[(1S,3S)-1-[4-(1-bicyclo[1.1.1]pentanylamino)phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-chloroethanone.

Molecular Properties

• Compound Name: 1-[(1S,3S)-1-[4-(1-bicyclo[1.1.1]pentanylamino)phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-chloroethanone
• PubChem CID: 147795156
• Molecular Formula: C26H27ClN2O
• Molecular Weight: 418.97 g/mol
• Exact Mass: 418.18
• IUPAC Name: 1-[(1S,3S)-1-[4-(1-bicyclo[1.1.1]pentanylamino)phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-chloroethanone
• SMILES: C[C@H]1CC2=C(Cc3ccccc32)[C@H](c2ccc(NC34CC(C3)C4)cc2)N1C(=O)CCl
• InChI: InChI=1S/C26H27ClN2O/c1-16-10-22-21-5-3-2-4-19(21)11-23(22)25(29(16)24(30)15-27)18-6-8-20(9-7-18)28-26-12-17(13-26)14-26/h2-9,16-17,25,28H,10-15H2,1H3/t16-,17?,25-,26?/m0/s1
• InChIKey: HKKLYOZEHOLUNB-VFDSLNMKSA-N
• XLogP: 5.56
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.97
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3S)-1-[4-(1-bicyclo[1.1.1]pentanylamino)phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-chloroethanone?

The IUPAC name of 1-[(1S,3S)-1-[4-(1-bicyclo[1.1.1]pentanylamino)phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-chloroethanone (CID 147795156) is 1-[(1S,3S)-1-[4-(1-bicyclo[1.1.1]pentanylamino)phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-chloroethanone.

What is the SMILES notation for 1-[(1S,3S)-1-[4-(1-bicyclo[1.1.1]pentanylamino)phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-chloroethanone?

The canonical SMILES for 1-[(1S,3S)-1-[4-(1-bicyclo[1.1.1]pentanylamino)phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-chloroethanone is C[C@H]1CC2=C(Cc3ccccc32)[C@H](c2ccc(NC34CC(C3)C4)cc2)N1C(=O)CCl.

What is the InChIKey of 1-[(1S,3S)-1-[4-(1-bicyclo[1.1.1]pentanylamino)phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-chloroethanone?

The InChIKey is HKKLYOZEHOLUNB-VFDSLNMKSA-N. The full InChI is InChI=1S/C26H27ClN2O/c1-16-10-22-21-5-3-2-4-19(21)11-23(22)25(29(16)24(30)15-27)18-6-8-20(9-7-18)28-26-12-17(13-26)14-26/h2-9,16-17,25,28H,10-15H2,1H3/t16-,17?,25-,26?/m0/s1.

What are the key properties of 1-[(1S,3S)-1-[4-(1-bicyclo[1.1.1]pentanylamino)phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-chloroethanone?

1-[(1S,3S)-1-[4-(1-bicyclo[1.1.1]pentanylamino)phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-chloroethanone has a molecular weight of 418.97 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,3S)-1-[4-(1-bicyclo[1.1.1]pentanylamino)phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-chloroethanone is sourced from PubChem (CID 147795156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).