5-chloro-3-[(3,5-dicyanophenyl)-methoxyphosphoryl]-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxamide

C24H18ClN5O4P+ — CID 71012242

About 5-chloro-3-[(3,5-dicyanophenyl)-methoxyphosphoryl]-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxamide

5-chloro-3-[(3,5-dicyanophenyl)-methoxyphosphoryl]-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxamide (PubChem CID 71012242) has the molecular formula C24H18ClN5O4P+ and a molecular weight of 506.87 g/mol. Its IUPAC name is 5-chloro-3-[(3,5-dicyanophenyl)-methoxyphosphoryl]-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-3-[(3,5-dicyanophenyl)-methoxyphosphoryl]-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxamide
• PubChem CID: 71012242
• Molecular Formula: C24H18ClN5O4P+
• Molecular Weight: 506.87 g/mol
• Exact Mass: 506.08
• IUPAC Name: 5-chloro-3-[(3,5-dicyanophenyl)-methoxyphosphoryl]-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxamide
• SMILES: COP(=O)(c1cc(C#N)cc(C#N)c1)c1c(C(=O)NCc2ccc[n+](O)c2)[nH]c2ccc(Cl)cc12
• InChI: InChI=1S/C24H17ClN5O4P/c1-34-35(33,19-8-16(11-26)7-17(9-19)12-27)23-20-10-18(25)4-5-21(20)29-22(23)24(31)28-13-15-3-2-6-30(32)14-15/h2-10,14H,13H2,1H3,(H2-,28,29,31,32,33)/p+1
• InChIKey: VETVDYSGGJEJAR-UHFFFAOYSA-O
• XLogP: 2.89
• TPSA: 142.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.87
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'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-[(3,5-dicyanophenyl)-methoxyphosphoryl]-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxamide?

The IUPAC name of 5-chloro-3-[(3,5-dicyanophenyl)-methoxyphosphoryl]-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxamide (CID 71012242) is 5-chloro-3-[(3,5-dicyanophenyl)-methoxyphosphoryl]-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxamide.

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

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

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

The InChIKey is VETVDYSGGJEJAR-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H17ClN5O4P/c1-34-35(33,19-8-16(11-26)7-17(9-19)12-27)23-20-10-18(25)4-5-21(20)29-22(23)24(31)28-13-15-3-2-6-30(32)14-15/h2-10,14H,13H2,1H3,(H2-,28,29,31,32,33)/p+1.

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

5-chloro-3-[(3,5-dicyanophenyl)-methoxyphosphoryl]-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxamide has a molecular weight of 506.87 g/mol, XLogP of 2.89, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-[(3,5-dicyanophenyl)-methoxyphosphoryl]-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 71012242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).