1-[(2-chloro-6-fluorophenyl)methyl]-3-[1-(5-fluoro-2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole

C28H25ClF2N2O2S — CID 53027620

About 1-[(2-chloro-6-fluorophenyl)methyl]-3-[1-(5-fluoro-2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole

1-[(2-chloro-6-fluorophenyl)methyl]-3-[1-(5-fluoro-2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole (PubChem CID 53027620) has the molecular formula C28H25ClF2N2O2S and a molecular weight of 527.04 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-3-[1-(5-fluoro-2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole.

Molecular Properties

• Compound Name: 1-[(2-chloro-6-fluorophenyl)methyl]-3-[1-(5-fluoro-2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole
• PubChem CID: 53027620
• Molecular Formula: C28H25ClF2N2O2S
• Molecular Weight: 527.04 g/mol
• Exact Mass: 526.13
• IUPAC Name: 1-[(2-chloro-6-fluorophenyl)methyl]-3-[1-(5-fluoro-2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole
• SMILES: Cc1ccc(F)cc1S(=O)(=O)N1CC=C(c2c(C)n(Cc3c(F)cccc3Cl)c3ccccc23)CC1
• InChI: InChI=1S/C28H25ClF2N2O2S/c1-18-10-11-21(30)16-27(18)36(34,35)32-14-12-20(13-15-32)28-19(2)33(26-9-4-3-6-22(26)28)17-23-24(29)7-5-8-25(23)31/h3-12,16H,13-15,17H2,1-2H3
• InChIKey: SRINHCVLOVHVTD-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 42.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.04
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-3-[1-(5-fluoro-2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole?

The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-3-[1-(5-fluoro-2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole (CID 53027620) is 1-[(2-chloro-6-fluorophenyl)methyl]-3-[1-(5-fluoro-2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole.

What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-3-[1-(5-fluoro-2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole?

The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-3-[1-(5-fluoro-2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole is Cc1ccc(F)cc1S(=O)(=O)N1CC=C(c2c(C)n(Cc3c(F)cccc3Cl)c3ccccc23)CC1.

What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-3-[1-(5-fluoro-2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole?

The InChIKey is SRINHCVLOVHVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF2N2O2S/c1-18-10-11-21(30)16-27(18)36(34,35)32-14-12-20(13-15-32)28-19(2)33(26-9-4-3-6-22(26)28)17-23-24(29)7-5-8-25(23)31/h3-12,16H,13-15,17H2,1-2H3.

What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-3-[1-(5-fluoro-2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole?

1-[(2-chloro-6-fluorophenyl)methyl]-3-[1-(5-fluoro-2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole has a molecular weight of 527.04 g/mol, XLogP of 6.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-chloro-6-fluorophenyl)methyl]-3-[1-(5-fluoro-2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole is sourced from PubChem (CID 53027620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).