[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-dichlorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-methylpiperidin-4-yl)methanone

C32H34Cl2N2O4S — CID 155308482

About [(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-dichlorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-methylpiperidin-4-yl)methanone

[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-dichlorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-methylpiperidin-4-yl)methanone (PubChem CID 155308482) has the molecular formula C32H34Cl2N2O4S and a molecular weight of 613.61 g/mol. Its IUPAC name is [(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-dichlorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-methylpiperidin-4-yl)methanone.

Molecular Properties

• Compound Name: [(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-dichlorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-methylpiperidin-4-yl)methanone
• PubChem CID: 155308482
• Molecular Formula: C32H34Cl2N2O4S
• Molecular Weight: 613.61 g/mol
• Exact Mass: 612.16
• IUPAC Name: [(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-dichlorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-methylpiperidin-4-yl)methanone
• SMILES: CN1CCC(C(=O)N2CC[C@@]3(S(=O)(=O)c4ccccc4)c4ccc(OCc5c(Cl)cccc5Cl)cc4CC[C@@H]23)CC1
• InChI: InChI=1S/C32H34Cl2N2O4S/c1-35-17-14-22(15-18-35)31(37)36-19-16-32(41(38,39)25-6-3-2-4-7-25)27-12-11-24(20-23(27)10-13-30(32)36)40-21-26-28(33)8-5-9-29(26)34/h2-9,11-12,20,22,30H,10,13-19,21H2,1H3/t30-,32-/m1/s1
• InChIKey: LLVAJHFTMKPBLT-XLJNKUFUSA-N
• XLogP: 6.13
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.61
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-dichlorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-methylpiperidin-4-yl)methanone?

The IUPAC name of [(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-dichlorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-methylpiperidin-4-yl)methanone (CID 155308482) is [(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-dichlorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-methylpiperidin-4-yl)methanone.

What is the SMILES notation for [(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-dichlorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-methylpiperidin-4-yl)methanone?

The canonical SMILES for [(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-dichlorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-methylpiperidin-4-yl)methanone is CN1CCC(C(=O)N2CC[C@@]3(S(=O)(=O)c4ccccc4)c4ccc(OCc5c(Cl)cccc5Cl)cc4CC[C@@H]23)CC1.

What is the InChIKey of [(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-dichlorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-methylpiperidin-4-yl)methanone?

The InChIKey is LLVAJHFTMKPBLT-XLJNKUFUSA-N. The full InChI is InChI=1S/C32H34Cl2N2O4S/c1-35-17-14-22(15-18-35)31(37)36-19-16-32(41(38,39)25-6-3-2-4-7-25)27-12-11-24(20-23(27)10-13-30(32)36)40-21-26-28(33)8-5-9-29(26)34/h2-9,11-12,20,22,30H,10,13-19,21H2,1H3/t30-,32-/m1/s1.

What are the key properties of [(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-dichlorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-methylpiperidin-4-yl)methanone?

[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-dichlorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-methylpiperidin-4-yl)methanone has a molecular weight of 613.61 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-dichlorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-methylpiperidin-4-yl)methanone is sourced from PubChem (CID 155308482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).