4-[[4-[1-[(2-chloro-6-fluorophenyl)methyl]-2-methylindol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole

C26H25ClFN3O3S — CID 53027618

About 4-[[4-[1-[(2-chloro-6-fluorophenyl)methyl]-2-methylindol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole

4-[[4-[1-[(2-chloro-6-fluorophenyl)methyl]-2-methylindol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 53027618) has the molecular formula C26H25ClFN3O3S and a molecular weight of 514.02 g/mol. Its IUPAC name is 4-[[4-[1-[(2-chloro-6-fluorophenyl)methyl]-2-methylindol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

• Compound Name: 4-[[4-[1-[(2-chloro-6-fluorophenyl)methyl]-2-methylindol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
• PubChem CID: 53027618
• Molecular Formula: C26H25ClFN3O3S
• Molecular Weight: 514.02 g/mol
• Exact Mass: 513.13
• IUPAC Name: 4-[[4-[1-[(2-chloro-6-fluorophenyl)methyl]-2-methylindol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
• SMILES: Cc1noc(C)c1S(=O)(=O)N1CC=C(c2c(C)n(Cc3c(F)cccc3Cl)c3ccccc23)CC1
• InChI: InChI=1S/C26H25ClFN3O3S/c1-16-26(18(3)34-29-16)35(32,33)30-13-11-19(12-14-30)25-17(2)31(24-10-5-4-7-20(24)25)15-21-22(27)8-6-9-23(21)28/h4-11H,12-15H2,1-3H3
• InChIKey: RTQOGETWIRPVMQ-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 68.34 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.02
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[[4-[1-[(2-chloro-6-fluorophenyl)methyl]-2-methylindol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole (CID 53027618) is 4-[[4-[1-[(2-chloro-6-fluorophenyl)methyl]-2-methylindol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole.

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

The canonical SMILES for 4-[[4-[1-[(2-chloro-6-fluorophenyl)methyl]-2-methylindol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1S(=O)(=O)N1CC=C(c2c(C)n(Cc3c(F)cccc3Cl)c3ccccc23)CC1.

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

The InChIKey is RTQOGETWIRPVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN3O3S/c1-16-26(18(3)34-29-16)35(32,33)30-13-11-19(12-14-30)25-17(2)31(24-10-5-4-7-20(24)25)15-21-22(27)8-6-9-23(21)28/h4-11H,12-15H2,1-3H3.

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

4-[[4-[1-[(2-chloro-6-fluorophenyl)methyl]-2-methylindol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 514.02 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[1-[(2-chloro-6-fluorophenyl)methyl]-2-methylindol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 53027618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).