5-chloro-3-[(3-chloro-5-cyanophenyl)-methoxyphosphoryl]-N-[(1-methylpyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxamide

C24H20Cl2N4O3P+ — CID 70822253

About 5-chloro-3-[(3-chloro-5-cyanophenyl)-methoxyphosphoryl]-N-[(1-methylpyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxamide

5-chloro-3-[(3-chloro-5-cyanophenyl)-methoxyphosphoryl]-N-[(1-methylpyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxamide (PubChem CID 70822253) has the molecular formula C24H20Cl2N4O3P+ and a molecular weight of 514.33 g/mol. Its IUPAC name is 5-chloro-3-[(3-chloro-5-cyanophenyl)-methoxyphosphoryl]-N-[(1-methylpyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-3-[(3-chloro-5-cyanophenyl)-methoxyphosphoryl]-N-[(1-methylpyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxamide
• PubChem CID: 70822253
• Molecular Formula: C24H20Cl2N4O3P+
• Molecular Weight: 514.33 g/mol
• Exact Mass: 513.06
• IUPAC Name: 5-chloro-3-[(3-chloro-5-cyanophenyl)-methoxyphosphoryl]-N-[(1-methylpyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxamide
• SMILES: COP(=O)(c1cc(Cl)cc(C#N)c1)c1c(C(=O)NCc2ccc[n+](C)c2)[nH]c2ccc(Cl)cc12
• InChI: InChI=1S/C24H19Cl2N4O3P/c1-30-7-3-4-15(14-30)13-28-24(31)22-23(20-11-17(25)5-6-21(20)29-22)34(32,33-2)19-9-16(12-27)8-18(26)10-19/h3-11,14H,13H2,1-2H3,(H-,28,29,31,32)/p+1
• InChIKey: CYZOFQKBUBYLGD-UHFFFAOYSA-O
• XLogP: 3.98
• TPSA: 98.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.33
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(3-chloro-5-cyanophenyl)-methoxyphosphoryl]-N-[(1-methylpyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxamide?

The IUPAC name of 5-chloro-3-[(3-chloro-5-cyanophenyl)-methoxyphosphoryl]-N-[(1-methylpyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxamide (CID 70822253) is 5-chloro-3-[(3-chloro-5-cyanophenyl)-methoxyphosphoryl]-N-[(1-methylpyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxamide.

What is the SMILES notation for 5-chloro-3-[(3-chloro-5-cyanophenyl)-methoxyphosphoryl]-N-[(1-methylpyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxamide?

The canonical SMILES for 5-chloro-3-[(3-chloro-5-cyanophenyl)-methoxyphosphoryl]-N-[(1-methylpyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxamide is COP(=O)(c1cc(Cl)cc(C#N)c1)c1c(C(=O)NCc2ccc[n+](C)c2)[nH]c2ccc(Cl)cc12.

What is the InChIKey of 5-chloro-3-[(3-chloro-5-cyanophenyl)-methoxyphosphoryl]-N-[(1-methylpyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxamide?

The InChIKey is CYZOFQKBUBYLGD-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H19Cl2N4O3P/c1-30-7-3-4-15(14-30)13-28-24(31)22-23(20-11-17(25)5-6-21(20)29-22)34(32,33-2)19-9-16(12-27)8-18(26)10-19/h3-11,14H,13H2,1-2H3,(H-,28,29,31,32)/p+1.

What are the key properties of 5-chloro-3-[(3-chloro-5-cyanophenyl)-methoxyphosphoryl]-N-[(1-methylpyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxamide?

5-chloro-3-[(3-chloro-5-cyanophenyl)-methoxyphosphoryl]-N-[(1-methylpyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxamide has a molecular weight of 514.33 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-[(3-chloro-5-cyanophenyl)-methoxyphosphoryl]-N-[(1-methylpyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 70822253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).