5-chloro-1,3-dimethyl-7-[4-(trifluoromethyl)phenyl]indole-2-carboxamide;5-cyano-3-methyl-7-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide

C36H26ClF6N5O3 — CID 161184207

About 5-chloro-1,3-dimethyl-7-[4-(trifluoromethyl)phenyl]indole-2-carboxamide;5-cyano-3-methyl-7-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide

5-chloro-1,3-dimethyl-7-[4-(trifluoromethyl)phenyl]indole-2-carboxamide;5-cyano-3-methyl-7-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide (PubChem CID 161184207) has the molecular formula C36H26ClF6N5O3 and a molecular weight of 726.08 g/mol. Its IUPAC name is 5-chloro-1,3-dimethyl-7-[4-(trifluoromethyl)phenyl]indole-2-carboxamide;5-cyano-3-methyl-7-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-1,3-dimethyl-7-[4-(trifluoromethyl)phenyl]indole-2-carboxamide;5-cyano-3-methyl-7-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide
• PubChem CID: 161184207
• Molecular Formula: C36H26ClF6N5O3
• Molecular Weight: 726.08 g/mol
• Exact Mass: 725.16
• IUPAC Name: 5-chloro-1,3-dimethyl-7-[4-(trifluoromethyl)phenyl]indole-2-carboxamide;5-cyano-3-methyl-7-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide
• SMILES: Cc1c(C(N)=O)[nH]c2c(-c3ccc(OC(F)(F)F)cc3)cc(C#N)cc12.Cc1c(C(N)=O)n(C)c2c(-c3ccc(C(F)(F)F)cc3)cc(Cl)cc12
• InChI: InChI=1S/C18H14ClF3N2O.C18H12F3N3O2/c1-9-13-7-12(19)8-14(16(13)24(2)15(9)17(23)25)10-3-5-11(6-4-10)18(20,21)22;1-9-13-6-10(8-22)7-14(16(13)24-15(9)17(23)25)11-2-4-12(5-3-11)26-18(19,20)21/h3-8H,1-2H3,(H2,23,25);2-7,24H,1H3,(H2,23,25)
• InChIKey: USWHCBJDQJYIPG-UHFFFAOYSA-N
• XLogP: 8.94
• TPSA: 139.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.08
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1,3-dimethyl-7-[4-(trifluoromethyl)phenyl]indole-2-carboxamide;5-cyano-3-methyl-7-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide?

The IUPAC name of 5-chloro-1,3-dimethyl-7-[4-(trifluoromethyl)phenyl]indole-2-carboxamide;5-cyano-3-methyl-7-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide (CID 161184207) is 5-chloro-1,3-dimethyl-7-[4-(trifluoromethyl)phenyl]indole-2-carboxamide;5-cyano-3-methyl-7-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide.

What is the SMILES notation for 5-chloro-1,3-dimethyl-7-[4-(trifluoromethyl)phenyl]indole-2-carboxamide;5-cyano-3-methyl-7-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide?

The canonical SMILES for 5-chloro-1,3-dimethyl-7-[4-(trifluoromethyl)phenyl]indole-2-carboxamide;5-cyano-3-methyl-7-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide is Cc1c(C(N)=O)[nH]c2c(-c3ccc(OC(F)(F)F)cc3)cc(C#N)cc12.Cc1c(C(N)=O)n(C)c2c(-c3ccc(C(F)(F)F)cc3)cc(Cl)cc12.

What is the InChIKey of 5-chloro-1,3-dimethyl-7-[4-(trifluoromethyl)phenyl]indole-2-carboxamide;5-cyano-3-methyl-7-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide?

The InChIKey is USWHCBJDQJYIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N2O.C18H12F3N3O2/c1-9-13-7-12(19)8-14(16(13)24(2)15(9)17(23)25)10-3-5-11(6-4-10)18(20,21)22;1-9-13-6-10(8-22)7-14(16(13)24-15(9)17(23)25)11-2-4-12(5-3-11)26-18(19,20)21/h3-8H,1-2H3,(H2,23,25);2-7,24H,1H3,(H2,23,25).

What are the key properties of 5-chloro-1,3-dimethyl-7-[4-(trifluoromethyl)phenyl]indole-2-carboxamide;5-cyano-3-methyl-7-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide?

5-chloro-1,3-dimethyl-7-[4-(trifluoromethyl)phenyl]indole-2-carboxamide;5-cyano-3-methyl-7-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide has a molecular weight of 726.08 g/mol, XLogP of 8.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-1,3-dimethyl-7-[4-(trifluoromethyl)phenyl]indole-2-carboxamide;5-cyano-3-methyl-7-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 161184207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).