2-hydroxy-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-1H-indole-5-sulfonamide

C33H34F3N5O4S — CID 135898548

About 2-hydroxy-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-1H-indole-5-sulfonamide

2-hydroxy-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-1H-indole-5-sulfonamide (PubChem CID 135898548) has the molecular formula C33H34F3N5O4S and a molecular weight of 653.73 g/mol. Its IUPAC name is 2-hydroxy-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-1H-indole-5-sulfonamide.

Molecular Properties

• Compound Name: 2-hydroxy-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-1H-indole-5-sulfonamide
• PubChem CID: 135898548
• Molecular Formula: C33H34F3N5O4S
• Molecular Weight: 653.73 g/mol
• Exact Mass: 653.23
• IUPAC Name: 2-hydroxy-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-1H-indole-5-sulfonamide
• SMILES: O=C(N1CCC(NS(=O)(=O)c2ccc3[nH]c(O)c(/C(=N/c4ccc(CN5CCCC5)cc4)c4ccccc4)c3c2)CC1)C(F)(F)F
• InChI: InChI=1S/C33H34F3N5O4S/c34-33(35,36)32(43)41-18-14-25(15-19-41)39-46(44,45)26-12-13-28-27(20-26)29(31(42)38-28)30(23-6-2-1-3-7-23)37-24-10-8-22(9-11-24)21-40-16-4-5-17-40/h1-3,6-13,20,25,38-39,42H,4-5,14-19,21H2/b37-30+
• InChIKey: DUTNGUNKAPBSOU-GGFUHWEBSA-N
• XLogP: 5.47
• TPSA: 118.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.73
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-1H-indole-5-sulfonamide?

The IUPAC name of 2-hydroxy-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-1H-indole-5-sulfonamide (CID 135898548) is 2-hydroxy-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-1H-indole-5-sulfonamide.

What is the SMILES notation for 2-hydroxy-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-1H-indole-5-sulfonamide?

The canonical SMILES for 2-hydroxy-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-1H-indole-5-sulfonamide is O=C(N1CCC(NS(=O)(=O)c2ccc3[nH]c(O)c(/C(=N/c4ccc(CN5CCCC5)cc4)c4ccccc4)c3c2)CC1)C(F)(F)F.

What is the InChIKey of 2-hydroxy-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-1H-indole-5-sulfonamide?

The InChIKey is DUTNGUNKAPBSOU-GGFUHWEBSA-N. The full InChI is InChI=1S/C33H34F3N5O4S/c34-33(35,36)32(43)41-18-14-25(15-19-41)39-46(44,45)26-12-13-28-27(20-26)29(31(42)38-28)30(23-6-2-1-3-7-23)37-24-10-8-22(9-11-24)21-40-16-4-5-17-40/h1-3,6-13,20,25,38-39,42H,4-5,14-19,21H2/b37-30+.

What are the key properties of 2-hydroxy-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-1H-indole-5-sulfonamide?

2-hydroxy-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-1H-indole-5-sulfonamide has a molecular weight of 653.73 g/mol, XLogP of 5.47, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-1H-indole-5-sulfonamide is sourced from PubChem (CID 135898548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).