methyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-5-(1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrole-3-carboxylate

C32H31ClF3N3O3S2 — CID 165391733

About methyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-5-(1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrole-3-carboxylate

methyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-5-(1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrole-3-carboxylate (PubChem CID 165391733) has the molecular formula C32H31ClF3N3O3S2 and a molecular weight of 662.20 g/mol. Its IUPAC name is methyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-5-(1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-5-(1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrole-3-carboxylate
• PubChem CID: 165391733
• Molecular Formula: C32H31ClF3N3O3S2
• Molecular Weight: 662.20 g/mol
• Exact Mass: 661.14
• IUPAC Name: methyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-5-(1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrole-3-carboxylate
• SMILES: COC(=O)c1cc(-c2ccnc3c2ccn3Sc2ccccc2)n(COCCS(C)(C)C)c1-c1ccc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C32H31ClF3N3O3S2/c1-41-31(40)26-19-28(23-12-14-37-30-24(23)13-15-39(30)43-22-8-6-5-7-9-22)38(20-42-16-17-44(2,3)4)29(26)25-11-10-21(18-27(25)33)32(34,35)36/h5-15,18-19H,16-17,20H2,1-4H3
• InChIKey: ZCDHANLZRRGPFZ-UHFFFAOYSA-N
• XLogP: 8.85
• TPSA: 58.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.20
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-5-(1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrole-3-carboxylate?

The IUPAC name of methyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-5-(1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrole-3-carboxylate (CID 165391733) is methyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-5-(1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrole-3-carboxylate.

What is the SMILES notation for methyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-5-(1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrole-3-carboxylate?

The canonical SMILES for methyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-5-(1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrole-3-carboxylate is COC(=O)c1cc(-c2ccnc3c2ccn3Sc2ccccc2)n(COCCS(C)(C)C)c1-c1ccc(C(F)(F)F)cc1Cl.

What is the InChIKey of methyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-5-(1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrole-3-carboxylate?

The InChIKey is ZCDHANLZRRGPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClF3N3O3S2/c1-41-31(40)26-19-28(23-12-14-37-30-24(23)13-15-39(30)43-22-8-6-5-7-9-22)38(20-42-16-17-44(2,3)4)29(26)25-11-10-21(18-27(25)33)32(34,35)36/h5-15,18-19H,16-17,20H2,1-4H3.

What are the key properties of methyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-5-(1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrole-3-carboxylate?

methyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-5-(1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrole-3-carboxylate has a molecular weight of 662.20 g/mol, XLogP of 8.85, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-5-(1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrole-3-carboxylate is sourced from PubChem (CID 165391733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).