6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-methylsulfonylspiro[1H-indole-3,4'-piperidine]-2-one

C26H25Cl2FN4O4S — CID 50940152

About 6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-methylsulfonylspiro[1H-indole-3,4'-piperidine]-2-one

6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-methylsulfonylspiro[1H-indole-3,4'-piperidine]-2-one (PubChem CID 50940152) has the molecular formula C26H25Cl2FN4O4S and a molecular weight of 579.48 g/mol. Its IUPAC name is 6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-methylsulfonylspiro[1H-indole-3,4'-piperidine]-2-one.

Molecular Properties

• Compound Name: 6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-methylsulfonylspiro[1H-indole-3,4'-piperidine]-2-one
• PubChem CID: 50940152
• Molecular Formula: C26H25Cl2FN4O4S
• Molecular Weight: 579.48 g/mol
• Exact Mass: 578.10
• IUPAC Name: 6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-methylsulfonylspiro[1H-indole-3,4'-piperidine]-2-one
• SMILES: C[C@@H](Oc1cc(-c2ccc3c(c2)NC(=O)C32CCN(S(C)(=O)=O)CC2)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C26H25Cl2FN4O4S/c1-14(22-18(27)5-6-19(29)23(22)28)37-21-12-16(13-31-24(21)30)15-3-4-17-20(11-15)32-25(34)26(17)7-9-33(10-8-26)38(2,35)36/h3-6,11-14H,7-10H2,1-2H3,(H2,30,31)(H,32,34)/t14-/m1/s1
• InChIKey: BCUPHKWKTBZPMM-CQSZACIVSA-N
• XLogP: 5.16
• TPSA: 114.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.48
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-methylsulfonylspiro[1H-indole-3,4'-piperidine]-2-one?

The IUPAC name of 6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-methylsulfonylspiro[1H-indole-3,4'-piperidine]-2-one (CID 50940152) is 6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-methylsulfonylspiro[1H-indole-3,4'-piperidine]-2-one.

What is the SMILES notation for 6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-methylsulfonylspiro[1H-indole-3,4'-piperidine]-2-one?

The canonical SMILES for 6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-methylsulfonylspiro[1H-indole-3,4'-piperidine]-2-one is C[C@@H](Oc1cc(-c2ccc3c(c2)NC(=O)C32CCN(S(C)(=O)=O)CC2)cnc1N)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of 6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-methylsulfonylspiro[1H-indole-3,4'-piperidine]-2-one?

The InChIKey is BCUPHKWKTBZPMM-CQSZACIVSA-N. The full InChI is InChI=1S/C26H25Cl2FN4O4S/c1-14(22-18(27)5-6-19(29)23(22)28)37-21-12-16(13-31-24(21)30)15-3-4-17-20(11-15)32-25(34)26(17)7-9-33(10-8-26)38(2,35)36/h3-6,11-14H,7-10H2,1-2H3,(H2,30,31)(H,32,34)/t14-/m1/s1.

What are the key properties of 6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-methylsulfonylspiro[1H-indole-3,4'-piperidine]-2-one?

6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-methylsulfonylspiro[1H-indole-3,4'-piperidine]-2-one has a molecular weight of 579.48 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-methylsulfonylspiro[1H-indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 50940152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).