2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-N-[2-hydroxy-1-[4-(1,1,2,2,2-pentahydroxyethylsulfanyl)phenyl]ethyl]indole-5-carboxamide

C30H28ClF3N2O7S — CID 138475724

About 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-N-[2-hydroxy-1-[4-(1,1,2,2,2-pentahydroxyethylsulfanyl)phenyl]ethyl]indole-5-carboxamide

2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-N-[2-hydroxy-1-[4-(1,1,2,2,2-pentahydroxyethylsulfanyl)phenyl]ethyl]indole-5-carboxamide (PubChem CID 138475724) has the molecular formula C30H28ClF3N2O7S and a molecular weight of 653.08 g/mol. Its IUPAC name is 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-N-[2-hydroxy-1-[4-(1,1,2,2,2-pentahydroxyethylsulfanyl)phenyl]ethyl]indole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-N-[2-hydroxy-1-[4-(1,1,2,2,2-pentahydroxyethylsulfanyl)phenyl]ethyl]indole-5-carboxamide
• PubChem CID: 138475724
• Molecular Formula: C30H28ClF3N2O7S
• Molecular Weight: 653.08 g/mol
• Exact Mass: 652.13
• IUPAC Name: 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-N-[2-hydroxy-1-[4-(1,1,2,2,2-pentahydroxyethylsulfanyl)phenyl]ethyl]indole-5-carboxamide
• SMILES: O=C(NC(CO)c1ccc(SC(O)(O)C(O)(O)O)cc1)c1ccc2c(c1)cc(Cc1ccc(Cl)cc1C(F)(F)F)n2C1CC1
• InChI: InChI=1S/C30H28ClF3N2O7S/c31-20-5-1-17(24(14-20)28(32,33)34)12-22-13-19-11-18(4-10-26(19)36(22)21-6-7-21)27(38)35-25(15-37)16-2-8-23(9-3-16)44-30(42,43)29(39,40)41/h1-5,8-11,13-14,21,25,37,39-43H,6-7,12,15H2,(H,35,38)
• InChIKey: VBVRONUGKPLUIG-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 155.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.08
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-N-[2-hydroxy-1-[4-(1,1,2,2,2-pentahydroxyethylsulfanyl)phenyl]ethyl]indole-5-carboxamide?

The IUPAC name of 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-N-[2-hydroxy-1-[4-(1,1,2,2,2-pentahydroxyethylsulfanyl)phenyl]ethyl]indole-5-carboxamide (CID 138475724) is 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-N-[2-hydroxy-1-[4-(1,1,2,2,2-pentahydroxyethylsulfanyl)phenyl]ethyl]indole-5-carboxamide.

What is the SMILES notation for 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-N-[2-hydroxy-1-[4-(1,1,2,2,2-pentahydroxyethylsulfanyl)phenyl]ethyl]indole-5-carboxamide?

The canonical SMILES for 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-N-[2-hydroxy-1-[4-(1,1,2,2,2-pentahydroxyethylsulfanyl)phenyl]ethyl]indole-5-carboxamide is O=C(NC(CO)c1ccc(SC(O)(O)C(O)(O)O)cc1)c1ccc2c(c1)cc(Cc1ccc(Cl)cc1C(F)(F)F)n2C1CC1.

What is the InChIKey of 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-N-[2-hydroxy-1-[4-(1,1,2,2,2-pentahydroxyethylsulfanyl)phenyl]ethyl]indole-5-carboxamide?

The InChIKey is VBVRONUGKPLUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClF3N2O7S/c31-20-5-1-17(24(14-20)28(32,33)34)12-22-13-19-11-18(4-10-26(19)36(22)21-6-7-21)27(38)35-25(15-37)16-2-8-23(9-3-16)44-30(42,43)29(39,40)41/h1-5,8-11,13-14,21,25,37,39-43H,6-7,12,15H2,(H,35,38).

What are the key properties of 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-N-[2-hydroxy-1-[4-(1,1,2,2,2-pentahydroxyethylsulfanyl)phenyl]ethyl]indole-5-carboxamide?

2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-N-[2-hydroxy-1-[4-(1,1,2,2,2-pentahydroxyethylsulfanyl)phenyl]ethyl]indole-5-carboxamide has a molecular weight of 653.08 g/mol, XLogP of 4.06, 10 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-N-[2-hydroxy-1-[4-(1,1,2,2,2-pentahydroxyethylsulfanyl)phenyl]ethyl]indole-5-carboxamide is sourced from PubChem (CID 138475724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).