5-chloro-3-[(3,5-dimethylphenyl)-methoxyphosphoryl]-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide

C26H23ClF3N2O3P — CID 15959034

About 5-chloro-3-[(3,5-dimethylphenyl)-methoxyphosphoryl]-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide

5-chloro-3-[(3,5-dimethylphenyl)-methoxyphosphoryl]-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide (PubChem CID 15959034) has the molecular formula C26H23ClF3N2O3P and a molecular weight of 534.90 g/mol. Its IUPAC name is 5-chloro-3-[(3,5-dimethylphenyl)-methoxyphosphoryl]-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-3-[(3,5-dimethylphenyl)-methoxyphosphoryl]-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide
• PubChem CID: 15959034
• Molecular Formula: C26H23ClF3N2O3P
• Molecular Weight: 534.90 g/mol
• Exact Mass: 534.11
• IUPAC Name: 5-chloro-3-[(3,5-dimethylphenyl)-methoxyphosphoryl]-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide
• SMILES: COP(=O)(c1cc(C)cc(C)c1)c1c(C(=O)NCc2ccccc2C(F)(F)F)[nH]c2ccc(Cl)cc12
• InChI: InChI=1S/C26H23ClF3N2O3P/c1-15-10-16(2)12-19(11-15)36(34,35-3)24-20-13-18(27)8-9-22(20)32-23(24)25(33)31-14-17-6-4-5-7-21(17)26(28,29)30/h4-13,32H,14H2,1-3H3,(H,31,33)
• InChIKey: TYCBOXIKAGXJRY-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 71.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.90
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(3,5-dimethylphenyl)-methoxyphosphoryl]-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide?

The IUPAC name of 5-chloro-3-[(3,5-dimethylphenyl)-methoxyphosphoryl]-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide (CID 15959034) is 5-chloro-3-[(3,5-dimethylphenyl)-methoxyphosphoryl]-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide.

What is the SMILES notation for 5-chloro-3-[(3,5-dimethylphenyl)-methoxyphosphoryl]-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide?

The canonical SMILES for 5-chloro-3-[(3,5-dimethylphenyl)-methoxyphosphoryl]-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide is COP(=O)(c1cc(C)cc(C)c1)c1c(C(=O)NCc2ccccc2C(F)(F)F)[nH]c2ccc(Cl)cc12.

What is the InChIKey of 5-chloro-3-[(3,5-dimethylphenyl)-methoxyphosphoryl]-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide?

The InChIKey is TYCBOXIKAGXJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3N2O3P/c1-15-10-16(2)12-19(11-15)36(34,35-3)24-20-13-18(27)8-9-22(20)32-23(24)25(33)31-14-17-6-4-5-7-21(17)26(28,29)30/h4-13,32H,14H2,1-3H3,(H,31,33).

What are the key properties of 5-chloro-3-[(3,5-dimethylphenyl)-methoxyphosphoryl]-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide?

5-chloro-3-[(3,5-dimethylphenyl)-methoxyphosphoryl]-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide has a molecular weight of 534.90 g/mol, XLogP of 6.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-[(3,5-dimethylphenyl)-methoxyphosphoryl]-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 15959034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).