3-(2-chlorophenyl)-N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide

C27H21ClFN3O2S — CID 3281972

About 3-(2-chlorophenyl)-N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide

3-(2-chlorophenyl)-N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 3281972) has the molecular formula C27H21ClFN3O2S and a molecular weight of 506.00 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(2-chlorophenyl)-N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide
• PubChem CID: 3281972
• Molecular Formula: C27H21ClFN3O2S
• Molecular Weight: 506.00 g/mol
• Exact Mass: 505.10
• IUPAC Name: 3-(2-chlorophenyl)-N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide
• SMILES: Cc1onc(-c2ccccc2Cl)c1C(=O)NCCSc1c(-c2ccc(F)cc2)[nH]c2ccccc12
• InChI: InChI=1S/C27H21ClFN3O2S/c1-16-23(25(32-34-16)19-6-2-4-8-21(19)28)27(33)30-14-15-35-26-20-7-3-5-9-22(20)31-24(26)17-10-12-18(29)13-11-17/h2-13,31H,14-15H2,1H3,(H,30,33)
• InChIKey: PGVCHHUNFKJWLC-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 70.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.00
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide?

The IUPAC name of 3-(2-chlorophenyl)-N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide (CID 3281972) is 3-(2-chlorophenyl)-N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide.

What is the SMILES notation for 3-(2-chlorophenyl)-N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide?

The canonical SMILES for 3-(2-chlorophenyl)-N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2Cl)c1C(=O)NCCSc1c(-c2ccc(F)cc2)[nH]c2ccccc12.

What is the InChIKey of 3-(2-chlorophenyl)-N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide?

The InChIKey is PGVCHHUNFKJWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClFN3O2S/c1-16-23(25(32-34-16)19-6-2-4-8-21(19)28)27(33)30-14-15-35-26-20-7-3-5-9-22(20)31-24(26)17-10-12-18(29)13-11-17/h2-13,31H,14-15H2,1H3,(H,30,33).

What are the key properties of 3-(2-chlorophenyl)-N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide?

3-(2-chlorophenyl)-N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 506.00 g/mol, XLogP of 7.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chlorophenyl)-N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 3281972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).