N-[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfanyl-N-methylethanamine;3-(1H-indol-2-yl)-4-(3-methoxyazetidin-1-yl)-N,N-dimethylbenzenesulfinamide

C41H46F2N6O2S2 — CID 168941178

About N-[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfanyl-N-methylethanamine;3-(1H-indol-2-yl)-4-(3-methoxyazetidin-1-yl)-N,N-dimethylbenzenesulfinamide

N-[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfanyl-N-methylethanamine;3-(1H-indol-2-yl)-4-(3-methoxyazetidin-1-yl)-N,N-dimethylbenzenesulfinamide (PubChem CID 168941178) has the molecular formula C41H46F2N6O2S2 and a molecular weight of 756.99 g/mol. Its IUPAC name is N-[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfanyl-N-methylethanamine;3-(1H-indol-2-yl)-4-(3-methoxyazetidin-1-yl)-N,N-dimethylbenzenesulfinamide.

Molecular Properties

• Compound Name: N-[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfanyl-N-methylethanamine;3-(1H-indol-2-yl)-4-(3-methoxyazetidin-1-yl)-N,N-dimethylbenzenesulfinamide
• PubChem CID: 168941178
• Molecular Formula: C41H46F2N6O2S2
• Molecular Weight: 756.99 g/mol
• Exact Mass: 756.31
• IUPAC Name: N-[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfanyl-N-methylethanamine;3-(1H-indol-2-yl)-4-(3-methoxyazetidin-1-yl)-N,N-dimethylbenzenesulfinamide
• SMILES: CCN(C)Sc1ccc(N2CCC(F)(F)C2)c(-c2cc3ccccc3[nH]2)c1.COC1CN(c2ccc(S(=O)N(C)C)cc2-c2cc3ccccc3[nH]2)C1
• InChI: InChI=1S/C21H23F2N3S.C20H23N3O2S/c1-3-25(2)27-16-8-9-20(26-11-10-21(22,23)14-26)17(13-16)19-12-15-6-4-5-7-18(15)24-19;1-22(2)26(24)16-8-9-20(23-12-15(13-23)25-3)17(11-16)19-10-14-6-4-5-7-18(14)21-19/h4-9,12-13,24H,3,10-11,14H2,1-2H3;4-11,15,21H,12-13H2,1-3H3
• InChIKey: BPIKZOOAIQCVCP-UHFFFAOYSA-N
• XLogP: 8.89
• TPSA: 70.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.99
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfanyl-N-methylethanamine;3-(1H-indol-2-yl)-4-(3-methoxyazetidin-1-yl)-N,N-dimethylbenzenesulfinamide?

The IUPAC name of N-[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfanyl-N-methylethanamine;3-(1H-indol-2-yl)-4-(3-methoxyazetidin-1-yl)-N,N-dimethylbenzenesulfinamide (CID 168941178) is N-[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfanyl-N-methylethanamine;3-(1H-indol-2-yl)-4-(3-methoxyazetidin-1-yl)-N,N-dimethylbenzenesulfinamide.

What is the SMILES notation for N-[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfanyl-N-methylethanamine;3-(1H-indol-2-yl)-4-(3-methoxyazetidin-1-yl)-N,N-dimethylbenzenesulfinamide?

The canonical SMILES for N-[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfanyl-N-methylethanamine;3-(1H-indol-2-yl)-4-(3-methoxyazetidin-1-yl)-N,N-dimethylbenzenesulfinamide is CCN(C)Sc1ccc(N2CCC(F)(F)C2)c(-c2cc3ccccc3[nH]2)c1.COC1CN(c2ccc(S(=O)N(C)C)cc2-c2cc3ccccc3[nH]2)C1.

What is the InChIKey of N-[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfanyl-N-methylethanamine;3-(1H-indol-2-yl)-4-(3-methoxyazetidin-1-yl)-N,N-dimethylbenzenesulfinamide?

The InChIKey is BPIKZOOAIQCVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3S.C20H23N3O2S/c1-3-25(2)27-16-8-9-20(26-11-10-21(22,23)14-26)17(13-16)19-12-15-6-4-5-7-18(15)24-19;1-22(2)26(24)16-8-9-20(23-12-15(13-23)25-3)17(11-16)19-10-14-6-4-5-7-18(14)21-19/h4-9,12-13,24H,3,10-11,14H2,1-2H3;4-11,15,21H,12-13H2,1-3H3.

What are the key properties of N-[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfanyl-N-methylethanamine;3-(1H-indol-2-yl)-4-(3-methoxyazetidin-1-yl)-N,N-dimethylbenzenesulfinamide?

N-[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfanyl-N-methylethanamine;3-(1H-indol-2-yl)-4-(3-methoxyazetidin-1-yl)-N,N-dimethylbenzenesulfinamide has a molecular weight of 756.99 g/mol, XLogP of 8.89, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfanyl-N-methylethanamine;3-(1H-indol-2-yl)-4-(3-methoxyazetidin-1-yl)-N,N-dimethylbenzenesulfinamide is sourced from PubChem (CID 168941178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).