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

C24H18ClN5O4P+ — CID 71012242

IUPAC5-chloro-3-[(3,5-dicyanophenyl)-methoxyphosphoryl]-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxamide
SMILESCOP(=O)(c1cc(C#N)cc(C#N)c1)c1c(C(=O)NCc2ccc[n+](O)c2)[nH]c2ccc(Cl)cc12
InChIInChI=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
InChIKeyVETVDYSGGJEJAR-UHFFFAOYSA-O
MW506.87 g/mol
LogP2.89
Rot. Bonds6

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 Name5-chloro-3-[(3,5-dicyanophenyl)-methoxyphosphoryl]-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxamide
PubChem CID71012242
Molecular FormulaC24H18ClN5O4P+
Molecular Weight506.87 g/mol
Exact Mass506.08
IUPAC Name5-chloro-3-[(3,5-dicyanophenyl)-methoxyphosphoryl]-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxamide
SMILESCOP(=O)(c1cc(C#N)cc(C#N)c1)c1c(C(=O)NCc2ccc[n+](O)c2)[nH]c2ccc(Cl)cc12
InChIInChI=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
InChIKeyVETVDYSGGJEJAR-UHFFFAOYSA-O
XLogP2.89
TPSA142.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.87
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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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).