5-chloro-3-[(3,5-difluorophenyl)-methoxyphosphoryl]-N-[(1-hydroxypyridin-1-ium-4-yl)methyl]-1H-indole-2-carboxamide

C22H18ClF2N3O4P+ — CID 71012163

IUPAC5-chloro-3-[(3,5-difluorophenyl)-methoxyphosphoryl]-N-[(1-hydroxypyridin-1-ium-4-yl)methyl]-1H-indole-2-carboxamide
SMILESCOP(=O)(c1cc(F)cc(F)c1)c1c(C(=O)NCc2cc[n+](O)cc2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C22H17ClF2N3O4P/c1-32-33(31,17-10-15(24)9-16(25)11-17)21-18-8-14(23)2-3-19(18)27-20(21)22(29)26-12-13-4-6-28(30)7-5-13/h2-11H,12H2,1H3,(H2-,26,27,29,30,31)/p+1
InChIKeyCSNJFGMIGRIICD-UHFFFAOYSA-O
MW492.83 g/mol
LogP3.43
Rot. Bonds6

About 5-chloro-3-[(3,5-difluorophenyl)-methoxyphosphoryl]-N-[(1-hydroxypyridin-1-ium-4-yl)methyl]-1H-indole-2-carboxamide

5-chloro-3-[(3,5-difluorophenyl)-methoxyphosphoryl]-N-[(1-hydroxypyridin-1-ium-4-yl)methyl]-1H-indole-2-carboxamide (PubChem CID 71012163) has the molecular formula C22H18ClF2N3O4P+ and a molecular weight of 492.83 g/mol. Its IUPAC name is 5-chloro-3-[(3,5-difluorophenyl)-methoxyphosphoryl]-N-[(1-hydroxypyridin-1-ium-4-yl)methyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-3-[(3,5-difluorophenyl)-methoxyphosphoryl]-N-[(1-hydroxypyridin-1-ium-4-yl)methyl]-1H-indole-2-carboxamide
PubChem CID71012163
Molecular FormulaC22H18ClF2N3O4P+
Molecular Weight492.83 g/mol
Exact Mass492.07
IUPAC Name5-chloro-3-[(3,5-difluorophenyl)-methoxyphosphoryl]-N-[(1-hydroxypyridin-1-ium-4-yl)methyl]-1H-indole-2-carboxamide
SMILESCOP(=O)(c1cc(F)cc(F)c1)c1c(C(=O)NCc2cc[n+](O)cc2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C22H17ClF2N3O4P/c1-32-33(31,17-10-15(24)9-16(25)11-17)21-18-8-14(23)2-3-19(18)27-20(21)22(29)26-12-13-4-6-28(30)7-5-13/h2-11H,12H2,1H3,(H2-,26,27,29,30,31)/p+1
InChIKeyCSNJFGMIGRIICD-UHFFFAOYSA-O
XLogP3.43
TPSA95.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.83
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Related Compounds

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-methylphenyl)-methoxyphosphoryl]-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-1H-indole-2-carboxamide
CID 11634643
5-chloro-3-[(3,5-dicyanophenyl)-methoxyphosphoryl]-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxamide
CID 71012242
5-chloro-3-[methoxy(phenyl)phosphoryl]-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide
CID 15958932
5-chloro-3-[(3,5-dimethylphenyl)-methoxyphosphoryl]-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide
CID 15959034
5-chloro-3-[(3-chloro-5-cyanophenyl)-methoxyphosphoryl]-N-[(1-methylpyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxamide
CID 70822253
5-chloro-3-[(3-cyano-5-propan-2-ylphenyl)-methoxyphosphoryl]-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxamide
CID 71012241
N-[(3,5-difluoro-4-pyridinyl)methyl]-3-[(3,5-dimethylphenyl)-methoxyphosphoryl]-5-methyl-1H-indole-2-carboxamide
CID 143230695
5-chloro-3-[(3-cyano-5-methylphenyl)-methoxyphosphoryl]-N-[(3-methylimidazol-4-yl)methyl]-1H-indole-2-carboxamide
CID 15959036
5-chloro-3-[methoxy(phenyl)phosphoryl]-1H-indole-2-carboxamide
CID 15958929
5-chloro-3-[(3,5-dimethylphenyl)-methoxyphosphoryl]-4-fluoro-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide
CID 15959039

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(3,5-difluorophenyl)-methoxyphosphoryl]-N-[(1-hydroxypyridin-1-ium-4-yl)methyl]-1H-indole-2-carboxamide?
The IUPAC name of 5-chloro-3-[(3,5-difluorophenyl)-methoxyphosphoryl]-N-[(1-hydroxypyridin-1-ium-4-yl)methyl]-1H-indole-2-carboxamide (CID 71012163) is 5-chloro-3-[(3,5-difluorophenyl)-methoxyphosphoryl]-N-[(1-hydroxypyridin-1-ium-4-yl)methyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-3-[(3,5-difluorophenyl)-methoxyphosphoryl]-N-[(1-hydroxypyridin-1-ium-4-yl)methyl]-1H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-3-[(3,5-difluorophenyl)-methoxyphosphoryl]-N-[(1-hydroxypyridin-1-ium-4-yl)methyl]-1H-indole-2-carboxamide is COP(=O)(c1cc(F)cc(F)c1)c1c(C(=O)NCc2cc[n+](O)cc2)[nH]c2ccc(Cl)cc12.
What is the InChIKey of 5-chloro-3-[(3,5-difluorophenyl)-methoxyphosphoryl]-N-[(1-hydroxypyridin-1-ium-4-yl)methyl]-1H-indole-2-carboxamide?
The InChIKey is CSNJFGMIGRIICD-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H17ClF2N3O4P/c1-32-33(31,17-10-15(24)9-16(25)11-17)21-18-8-14(23)2-3-19(18)27-20(21)22(29)26-12-13-4-6-28(30)7-5-13/h2-11H,12H2,1H3,(H2-,26,27,29,30,31)/p+1.
What are the key properties of 5-chloro-3-[(3,5-difluorophenyl)-methoxyphosphoryl]-N-[(1-hydroxypyridin-1-ium-4-yl)methyl]-1H-indole-2-carboxamide?
5-chloro-3-[(3,5-difluorophenyl)-methoxyphosphoryl]-N-[(1-hydroxypyridin-1-ium-4-yl)methyl]-1H-indole-2-carboxamide has a molecular weight of 492.83 g/mol, XLogP of 3.43, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(3,5-difluorophenyl)-methoxyphosphoryl]-N-[(1-hydroxypyridin-1-ium-4-yl)methyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 71012163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).