3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide

C34H34ClF3N4O3 — CID 118407058

About 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide (PubChem CID 118407058) has the molecular formula C34H34ClF3N4O3 and a molecular weight of 639.12 g/mol. Its IUPAC name is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide
• PubChem CID: 118407058
• Molecular Formula: C34H34ClF3N4O3
• Molecular Weight: 639.12 g/mol
• Exact Mass: 638.23
• IUPAC Name: 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide
• SMILES: Cc1cc(OCCCc2c(C(=O)NCc3cccc(OC(F)(F)F)c3)[nH]c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl
• InChI: InChI=1S/C34H34ClF3N4O3/c1-19-15-25(16-20(2)30(19)35)44-14-8-13-27-26-11-7-12-28(29-21(3)41-42(5)22(29)4)31(26)40-32(27)33(43)39-18-23-9-6-10-24(17-23)45-34(36,37)38/h6-7,9-12,15-17,40H,8,13-14,18H2,1-5H3,(H,39,43)
• InChIKey: LJRVNJKQIDRIGQ-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 81.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.12
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[[3-(trifluoromethoxy)phenyl]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide?

The IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide (CID 118407058) is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide.

What is the SMILES notation for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide?

The canonical SMILES for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide is Cc1cc(OCCCc2c(C(=O)NCc3cccc(OC(F)(F)F)c3)[nH]c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl.

What is the InChIKey of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide?

The InChIKey is LJRVNJKQIDRIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClF3N4O3/c1-19-15-25(16-20(2)30(19)35)44-14-8-13-27-26-11-7-12-28(29-21(3)41-42(5)22(29)4)31(26)40-32(27)33(43)39-18-23-9-6-10-24(17-23)45-34(36,37)38/h6-7,9-12,15-17,40H,8,13-14,18H2,1-5H3,(H,39,43).

What are the key properties of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide?

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide has a molecular weight of 639.12 g/mol, XLogP of 8.30, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide is sourced from PubChem (CID 118407058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).