3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]furan-2-yl]methyl]-1H-indole-2-carboxamide

C34H31ClF3N3O4 — CID 118406989

About 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]furan-2-yl]methyl]-1H-indole-2-carboxamide

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]furan-2-yl]methyl]-1H-indole-2-carboxamide (PubChem CID 118406989) has the molecular formula C34H31ClF3N3O4 and a molecular weight of 638.09 g/mol. Its IUPAC name is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]furan-2-yl]methyl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]furan-2-yl]methyl]-1H-indole-2-carboxamide
• PubChem CID: 118406989
• Molecular Formula: C34H31ClF3N3O4
• Molecular Weight: 638.09 g/mol
• Exact Mass: 637.20
• IUPAC Name: 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]furan-2-yl]methyl]-1H-indole-2-carboxamide
• SMILES: Cc1cc(OCCCc2c(C(=O)NCc3ccc(C(=O)NCc4ccccc4C(F)(F)F)o3)[nH]c3ccccc23)cc(C)c1Cl
• InChI: InChI=1S/C34H31ClF3N3O4/c1-20-16-24(17-21(2)30(20)35)44-15-7-10-26-25-9-4-6-12-28(25)41-31(26)33(43)40-19-23-13-14-29(45-23)32(42)39-18-22-8-3-5-11-27(22)34(36,37)38/h3-6,8-9,11-14,16-17,41H,7,10,15,18-19H2,1-2H3,(H,39,42)(H,40,43)
• InChIKey: XDLMZOBZZVSXNZ-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 96.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.09
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]furan-2-yl]methyl]-1H-indole-2-carboxamide?

The IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]furan-2-yl]methyl]-1H-indole-2-carboxamide (CID 118406989) is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]furan-2-yl]methyl]-1H-indole-2-carboxamide.

What is the SMILES notation for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]furan-2-yl]methyl]-1H-indole-2-carboxamide?

The canonical SMILES for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]furan-2-yl]methyl]-1H-indole-2-carboxamide is Cc1cc(OCCCc2c(C(=O)NCc3ccc(C(=O)NCc4ccccc4C(F)(F)F)o3)[nH]c3ccccc23)cc(C)c1Cl.

What is the InChIKey of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]furan-2-yl]methyl]-1H-indole-2-carboxamide?

The InChIKey is XDLMZOBZZVSXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClF3N3O4/c1-20-16-24(17-21(2)30(20)35)44-15-7-10-26-25-9-4-6-12-28(25)41-31(26)33(43)40-19-23-13-14-29(45-23)32(42)39-18-22-8-3-5-11-27(22)34(36,37)38/h3-6,8-9,11-14,16-17,41H,7,10,15,18-19H2,1-2H3,(H,39,42)(H,40,43).

What are the key properties of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]furan-2-yl]methyl]-1H-indole-2-carboxamide?

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]furan-2-yl]methyl]-1H-indole-2-carboxamide has a molecular weight of 638.09 g/mol, XLogP of 7.92, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]furan-2-yl]methyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 118406989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).