6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-[[[2-(trifluoromethyl)benzoyl]amino]methyl]phenyl]sulfonyl-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide

C41H38Cl2F3N5O5S — CID 127032749

About 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-[[[2-(trifluoromethyl)benzoyl]amino]methyl]phenyl]sulfonyl-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide

6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-[[[2-(trifluoromethyl)benzoyl]amino]methyl]phenyl]sulfonyl-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide (PubChem CID 127032749) has the molecular formula C41H38Cl2F3N5O5S and a molecular weight of 840.75 g/mol. Its IUPAC name is 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-[[[2-(trifluoromethyl)benzoyl]amino]methyl]phenyl]sulfonyl-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-[[[2-(trifluoromethyl)benzoyl]amino]methyl]phenyl]sulfonyl-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide
• PubChem CID: 127032749
• Molecular Formula: C41H38Cl2F3N5O5S
• Molecular Weight: 840.75 g/mol
• Exact Mass: 839.19
• IUPAC Name: 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-[[[2-(trifluoromethyl)benzoyl]amino]methyl]phenyl]sulfonyl-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide
• SMILES: Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3cccc(CNC(=O)c4ccccc4C(F)(F)F)c3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
• InChI: InChI=1S/C41H38Cl2F3N5O5S/c1-22-18-27(19-23(2)36(22)43)56-17-9-13-29-30-15-16-33(42)35(34-24(3)49-51(5)25(34)4)37(30)48-38(29)40(53)50-57(54,55)28-11-8-10-26(20-28)21-47-39(52)31-12-6-7-14-32(31)41(44,45)46/h6-8,10-12,14-16,18-20,48H,9,13,17,21H2,1-5H3,(H,47,52)(H,50,53)
• InChIKey: WINJOECYQHXQMQ-UHFFFAOYSA-N
• XLogP: 9.19
• TPSA: 135.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.75
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-[[[2-(trifluoromethyl)benzoyl]amino]methyl]phenyl]sulfonyl-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide?

The IUPAC name of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-[[[2-(trifluoromethyl)benzoyl]amino]methyl]phenyl]sulfonyl-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide (CID 127032749) is 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-[[[2-(trifluoromethyl)benzoyl]amino]methyl]phenyl]sulfonyl-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide.

What is the SMILES notation for 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-[[[2-(trifluoromethyl)benzoyl]amino]methyl]phenyl]sulfonyl-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide?

The canonical SMILES for 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-[[[2-(trifluoromethyl)benzoyl]amino]methyl]phenyl]sulfonyl-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide is Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3cccc(CNC(=O)c4ccccc4C(F)(F)F)c3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl.

What is the InChIKey of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-[[[2-(trifluoromethyl)benzoyl]amino]methyl]phenyl]sulfonyl-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide?

The InChIKey is WINJOECYQHXQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38Cl2F3N5O5S/c1-22-18-27(19-23(2)36(22)43)56-17-9-13-29-30-15-16-33(42)35(34-24(3)49-51(5)25(34)4)37(30)48-38(29)40(53)50-57(54,55)28-11-8-10-26(20-28)21-47-39(52)31-12-6-7-14-32(31)41(44,45)46/h6-8,10-12,14-16,18-20,48H,9,13,17,21H2,1-5H3,(H,47,52)(H,50,53).

What are the key properties of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-[[[2-(trifluoromethyl)benzoyl]amino]methyl]phenyl]sulfonyl-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide?

6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-[[[2-(trifluoromethyl)benzoyl]amino]methyl]phenyl]sulfonyl-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide has a molecular weight of 840.75 g/mol, XLogP of 9.19, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-[[[2-(trifluoromethyl)benzoyl]amino]methyl]phenyl]sulfonyl-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide is sourced from PubChem (CID 127032749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).