2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[1-(4-ethylsulfanylphenyl)-2-hydroxyethyl]-1-(1,1,2,2-tetrahydroxyethyl)indole-5-carboxamide

C29H28ClF3N2O6S — CID 138475669

About 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[1-(4-ethylsulfanylphenyl)-2-hydroxyethyl]-1-(1,1,2,2-tetrahydroxyethyl)indole-5-carboxamide

2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[1-(4-ethylsulfanylphenyl)-2-hydroxyethyl]-1-(1,1,2,2-tetrahydroxyethyl)indole-5-carboxamide (PubChem CID 138475669) has the molecular formula C29H28ClF3N2O6S and a molecular weight of 625.07 g/mol. Its IUPAC name is 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[1-(4-ethylsulfanylphenyl)-2-hydroxyethyl]-1-(1,1,2,2-tetrahydroxyethyl)indole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[1-(4-ethylsulfanylphenyl)-2-hydroxyethyl]-1-(1,1,2,2-tetrahydroxyethyl)indole-5-carboxamide
• PubChem CID: 138475669
• Molecular Formula: C29H28ClF3N2O6S
• Molecular Weight: 625.07 g/mol
• Exact Mass: 624.13
• IUPAC Name: 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[1-(4-ethylsulfanylphenyl)-2-hydroxyethyl]-1-(1,1,2,2-tetrahydroxyethyl)indole-5-carboxamide
• SMILES: CCSc1ccc(C(CO)NC(=O)c2ccc3c(c2)cc(Cc2ccc(Cl)cc2C(F)(F)F)n3C(O)(O)C(O)O)cc1
• InChI: InChI=1S/C29H28ClF3N2O6S/c1-2-42-22-8-4-16(5-9-22)24(15-36)34-26(37)18-6-10-25-19(11-18)13-21(35(25)29(40,41)27(38)39)12-17-3-7-20(30)14-23(17)28(31,32)33/h3-11,13-14,24,27,36,38-41H,2,12,15H2,1H3,(H,34,37)
• InChIKey: AKEBXWASOIAUNK-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 135.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.07
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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]-N-[1-(4-ethylsulfanylphenyl)-2-hydroxyethyl]-1-(1,1,2,2-tetrahydroxyethyl)indole-5-carboxamide?

The IUPAC name of 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[1-(4-ethylsulfanylphenyl)-2-hydroxyethyl]-1-(1,1,2,2-tetrahydroxyethyl)indole-5-carboxamide (CID 138475669) is 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[1-(4-ethylsulfanylphenyl)-2-hydroxyethyl]-1-(1,1,2,2-tetrahydroxyethyl)indole-5-carboxamide.

What is the SMILES notation for 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[1-(4-ethylsulfanylphenyl)-2-hydroxyethyl]-1-(1,1,2,2-tetrahydroxyethyl)indole-5-carboxamide?

The canonical SMILES for 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[1-(4-ethylsulfanylphenyl)-2-hydroxyethyl]-1-(1,1,2,2-tetrahydroxyethyl)indole-5-carboxamide is CCSc1ccc(C(CO)NC(=O)c2ccc3c(c2)cc(Cc2ccc(Cl)cc2C(F)(F)F)n3C(O)(O)C(O)O)cc1.

What is the InChIKey of 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[1-(4-ethylsulfanylphenyl)-2-hydroxyethyl]-1-(1,1,2,2-tetrahydroxyethyl)indole-5-carboxamide?

The InChIKey is AKEBXWASOIAUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF3N2O6S/c1-2-42-22-8-4-16(5-9-22)24(15-36)34-26(37)18-6-10-25-19(11-18)13-21(35(25)29(40,41)27(38)39)12-17-3-7-20(30)14-23(17)28(31,32)33/h3-11,13-14,24,27,36,38-41H,2,12,15H2,1H3,(H,34,37).

What are the key properties of 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[1-(4-ethylsulfanylphenyl)-2-hydroxyethyl]-1-(1,1,2,2-tetrahydroxyethyl)indole-5-carboxamide?

2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[1-(4-ethylsulfanylphenyl)-2-hydroxyethyl]-1-(1,1,2,2-tetrahydroxyethyl)indole-5-carboxamide has a molecular weight of 625.07 g/mol, XLogP of 4.39, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[1-(4-ethylsulfanylphenyl)-2-hydroxyethyl]-1-(1,1,2,2-tetrahydroxyethyl)indole-5-carboxamide is sourced from PubChem (CID 138475669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).