5-chloro-3-[(3-cyano-5-methylphenyl)-methoxyphosphoryl]-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-1H-indole-2-carboxamide

C24H20ClN4O4P — CID 11634643

IUPAC5-chloro-3-[(3-cyano-5-methylphenyl)-methoxyphosphoryl]-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-1H-indole-2-carboxamide
SMILESCOP(=O)(c1cc(C)cc(C#N)c1)c1c(C(=O)NCc2cc[n+]([O-])cc2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C24H20ClN4O4P/c1-15-9-17(13-26)11-19(10-15)34(32,33-2)23-20-12-18(25)3-4-21(20)28-22(23)24(30)27-14-16-5-7-29(31)8-6-16/h3-12,28H,14H2,1-2H3,(H,27,30)
InChIKeyVNJGJBSRRWUVSJ-UHFFFAOYSA-N
MW494.88 g/mol
LogP3.44
Rot. Bonds6

About 5-chloro-3-[(3-cyano-5-methylphenyl)-methoxyphosphoryl]-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-1H-indole-2-carboxamide

5-chloro-3-[(3-cyano-5-methylphenyl)-methoxyphosphoryl]-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-1H-indole-2-carboxamide (PubChem CID 11634643) has the molecular formula C24H20ClN4O4P and a molecular weight of 494.88 g/mol. Its IUPAC name is 5-chloro-3-[(3-cyano-5-methylphenyl)-methoxyphosphoryl]-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-3-[(3-cyano-5-methylphenyl)-methoxyphosphoryl]-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-1H-indole-2-carboxamide
PubChem CID11634643
Molecular FormulaC24H20ClN4O4P
Molecular Weight494.88 g/mol
Exact Mass494.09
IUPAC Name5-chloro-3-[(3-cyano-5-methylphenyl)-methoxyphosphoryl]-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-1H-indole-2-carboxamide
SMILESCOP(=O)(c1cc(C)cc(C#N)c1)c1c(C(=O)NCc2cc[n+]([O-])cc2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C24H20ClN4O4P/c1-15-9-17(13-26)11-19(10-15)34(32,33-2)23-20-12-18(25)3-4-21(20)28-22(23)24(30)27-14-16-5-7-29(31)8-6-16/h3-12,28H,14H2,1-2H3,(H,27,30)
InChIKeyVNJGJBSRRWUVSJ-UHFFFAOYSA-N
XLogP3.44
TPSA121.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.88
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-3-[(3,5-dicyanophenyl)-methoxyphosphoryl]-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxamide
CID 71012242
5-chloro-3-[(3-cyano-5-methylphenyl)-methoxyphosphoryl]-N-[(3-methylimidazol-4-yl)methyl]-1H-indole-2-carboxamide
CID 15959036
5-chloro-3-[(3-chloro-5-cyanophenyl)-methoxyphosphoryl]-N-[(1-methylpyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxamide
CID 70822253
5-chloro-N-[(4-cyanophenyl)methyl]-3-[(3,5-difluorophenyl)-methoxyphosphoryl]-1H-indole-2-carboxamide
CID 15959018
N-[(4-bromophenyl)methyl]-5-chloro-3-[(3,5-dimethylphenyl)-methoxyphosphoryl]-1H-indole-2-carboxamide
CID 15959029
5-chloro-3-[(3-cyano-5-propan-2-ylphenyl)-methoxyphosphoryl]-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxamide
CID 71012241
5-chloro-3-[(3,5-difluorophenyl)-methoxyphosphoryl]-N-[(1-hydroxypyridin-1-ium-4-yl)methyl]-1H-indole-2-carboxamide
CID 71012163
5-chloro-3-[(3,5-dimethylphenyl)-methoxyphosphoryl]-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide
CID 15959034
5-chloro-3-[methoxy(phenyl)phosphoryl]-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide
CID 15958932
5-chloro-3-[[3-[(E)-2-cyanoethenyl]-5-methylphenyl]-methoxyphosphoryl]-1H-indole-2-carboxylic acid
CID 58475139
2-[3-[(5-chloro-2-formyl-1H-indol-3-yl)-methoxyphosphoryl]-5-methylphenyl]acetonitrile
CID 143230458
N-[(3,5-difluoro-4-pyridinyl)methyl]-3-[(3,5-dimethylphenyl)-methoxyphosphoryl]-5-methyl-1H-indole-2-carboxamide
CID 143230695

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(3-cyano-5-methylphenyl)-methoxyphosphoryl]-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-1H-indole-2-carboxamide?
The IUPAC name of 5-chloro-3-[(3-cyano-5-methylphenyl)-methoxyphosphoryl]-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-1H-indole-2-carboxamide (CID 11634643) is 5-chloro-3-[(3-cyano-5-methylphenyl)-methoxyphosphoryl]-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-3-[(3-cyano-5-methylphenyl)-methoxyphosphoryl]-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-1H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-3-[(3-cyano-5-methylphenyl)-methoxyphosphoryl]-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-1H-indole-2-carboxamide is COP(=O)(c1cc(C)cc(C#N)c1)c1c(C(=O)NCc2cc[n+]([O-])cc2)[nH]c2ccc(Cl)cc12.
What is the InChIKey of 5-chloro-3-[(3-cyano-5-methylphenyl)-methoxyphosphoryl]-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-1H-indole-2-carboxamide?
The InChIKey is VNJGJBSRRWUVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN4O4P/c1-15-9-17(13-26)11-19(10-15)34(32,33-2)23-20-12-18(25)3-4-21(20)28-22(23)24(30)27-14-16-5-7-29(31)8-6-16/h3-12,28H,14H2,1-2H3,(H,27,30).
What are the key properties of 5-chloro-3-[(3-cyano-5-methylphenyl)-methoxyphosphoryl]-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-1H-indole-2-carboxamide?
5-chloro-3-[(3-cyano-5-methylphenyl)-methoxyphosphoryl]-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-1H-indole-2-carboxamide has a molecular weight of 494.88 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(3-cyano-5-methylphenyl)-methoxyphosphoryl]-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 11634643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).