5-chloro-3-[(3-cyano-5-propan-2-ylphenyl)-methoxyphosphoryl]-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxamide

C26H25ClN4O4P+ — CID 71012241

IUPAC5-chloro-3-[(3-cyano-5-propan-2-ylphenyl)-methoxyphosphoryl]-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxamide
SMILESCOP(=O)(c1cc(C#N)cc(C(C)C)c1)c1c(C(=O)NCc2ccc[n+](O)c2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C26H24ClN4O4P/c1-16(2)19-9-18(13-28)10-21(11-19)36(34,35-3)25-22-12-20(27)6-7-23(22)30-24(25)26(32)29-14-17-5-4-8-31(33)15-17/h4-12,15-16H,14H2,1-3H3,(H2-,29,30,32,33,34)/p+1
InChIKeyKWXNVTUSHDAVBC-UHFFFAOYSA-O
MW523.94 g/mol
LogP4.15
Rot. Bonds7

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

5-chloro-3-[(3-cyano-5-propan-2-ylphenyl)-methoxyphosphoryl]-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxamide (PubChem CID 71012241) has the molecular formula C26H25ClN4O4P+ and a molecular weight of 523.94 g/mol. Its IUPAC name is 5-chloro-3-[(3-cyano-5-propan-2-ylphenyl)-methoxyphosphoryl]-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-3-[(3-cyano-5-propan-2-ylphenyl)-methoxyphosphoryl]-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxamide
PubChem CID71012241
Molecular FormulaC26H25ClN4O4P+
Molecular Weight523.94 g/mol
Exact Mass523.13
IUPAC Name5-chloro-3-[(3-cyano-5-propan-2-ylphenyl)-methoxyphosphoryl]-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxamide
SMILESCOP(=O)(c1cc(C#N)cc(C(C)C)c1)c1c(C(=O)NCc2ccc[n+](O)c2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C26H24ClN4O4P/c1-16(2)19-9-18(13-28)10-21(11-19)36(34,35-3)25-22-12-20(27)6-7-23(22)30-24(25)26(32)29-14-17-5-4-8-31(33)15-17/h4-12,15-16H,14H2,1-3H3,(H2-,29,30,32,33,34)/p+1
InChIKeyKWXNVTUSHDAVBC-UHFFFAOYSA-O
XLogP4.15
TPSA119.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.94
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-3-[(3,5-dicyanophenyl)-methoxyphosphoryl]-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxamide
CID 71012242
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-methylphenyl)-methoxyphosphoryl]-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-1H-indole-2-carboxamide
CID 11634643
5-chloro-N-[(4-cyanophenyl)methyl]-3-[(3,5-difluorophenyl)-methoxyphosphoryl]-1H-indole-2-carboxamide
CID 15959018
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-cyano-5-methylphenyl)-methoxyphosphoryl]-N-[(3-methylimidazol-4-yl)methyl]-1H-indole-2-carboxamide
CID 15959036
5-chloro-3-[methoxy(phenyl)phosphoryl]-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide
CID 15958932
N-[(4-bromophenyl)methyl]-5-chloro-3-[(3,5-dimethylphenyl)-methoxyphosphoryl]-1H-indole-2-carboxamide
CID 15959029
5-chloro-3-[(3,5-dimethylphenyl)-methoxyphosphoryl]-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide
CID 15959034
5-chloro-3-[[3-[(E)-2-cyanoethenyl]-5-methylphenyl]-methoxyphosphoryl]-1H-indole-2-carboxylic acid
CID 58475139
5-chloro-3-[methoxy(phenyl)phosphoryl]-1H-indole-2-carboxamide
CID 15958929
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-propan-2-ylphenyl)-methoxyphosphoryl]-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxamide?
The IUPAC name of 5-chloro-3-[(3-cyano-5-propan-2-ylphenyl)-methoxyphosphoryl]-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxamide (CID 71012241) is 5-chloro-3-[(3-cyano-5-propan-2-ylphenyl)-methoxyphosphoryl]-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-3-[(3-cyano-5-propan-2-ylphenyl)-methoxyphosphoryl]-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-3-[(3-cyano-5-propan-2-ylphenyl)-methoxyphosphoryl]-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxamide is COP(=O)(c1cc(C#N)cc(C(C)C)c1)c1c(C(=O)NCc2ccc[n+](O)c2)[nH]c2ccc(Cl)cc12.
What is the InChIKey of 5-chloro-3-[(3-cyano-5-propan-2-ylphenyl)-methoxyphosphoryl]-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxamide?
The InChIKey is KWXNVTUSHDAVBC-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H24ClN4O4P/c1-16(2)19-9-18(13-28)10-21(11-19)36(34,35-3)25-22-12-20(27)6-7-23(22)30-24(25)26(32)29-14-17-5-4-8-31(33)15-17/h4-12,15-16H,14H2,1-3H3,(H2-,29,30,32,33,34)/p+1.
What are the key properties of 5-chloro-3-[(3-cyano-5-propan-2-ylphenyl)-methoxyphosphoryl]-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxamide?
5-chloro-3-[(3-cyano-5-propan-2-ylphenyl)-methoxyphosphoryl]-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxamide has a molecular weight of 523.94 g/mol, XLogP of 4.15, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(3-cyano-5-propan-2-ylphenyl)-methoxyphosphoryl]-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 71012241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).