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

C23H21ClN5O3P — CID 15959036

IUPAC5-chloro-3-[(3-cyano-5-methylphenyl)-methoxyphosphoryl]-N-[(3-methylimidazol-4-yl)methyl]-1H-indole-2-carboxamide
SMILESCOP(=O)(c1cc(C)cc(C#N)c1)c1c(C(=O)NCc2cncn2C)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C23H21ClN5O3P/c1-14-6-15(10-25)8-18(7-14)33(31,32-3)22-19-9-16(24)4-5-20(19)28-21(22)23(30)27-12-17-11-26-13-29(17)2/h4-9,11,13,28H,12H2,1-3H3,(H,27,30)
InChIKeyZWVGHXRSJVSAST-UHFFFAOYSA-N
MW481.88 g/mol
LogP3.54
Rot. Bonds6

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

5-chloro-3-[(3-cyano-5-methylphenyl)-methoxyphosphoryl]-N-[(3-methylimidazol-4-yl)methyl]-1H-indole-2-carboxamide (PubChem CID 15959036) has the molecular formula C23H21ClN5O3P and a molecular weight of 481.88 g/mol. Its IUPAC name is 5-chloro-3-[(3-cyano-5-methylphenyl)-methoxyphosphoryl]-N-[(3-methylimidazol-4-yl)methyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-3-[(3-cyano-5-methylphenyl)-methoxyphosphoryl]-N-[(3-methylimidazol-4-yl)methyl]-1H-indole-2-carboxamide
PubChem CID15959036
Molecular FormulaC23H21ClN5O3P
Molecular Weight481.88 g/mol
Exact Mass481.11
IUPAC Name5-chloro-3-[(3-cyano-5-methylphenyl)-methoxyphosphoryl]-N-[(3-methylimidazol-4-yl)methyl]-1H-indole-2-carboxamide
SMILESCOP(=O)(c1cc(C)cc(C#N)c1)c1c(C(=O)NCc2cncn2C)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C23H21ClN5O3P/c1-14-6-15(10-25)8-18(7-14)33(31,32-3)22-19-9-16(24)4-5-20(19)28-21(22)23(30)27-12-17-11-26-13-29(17)2/h4-9,11,13,28H,12H2,1-3H3,(H,27,30)
InChIKeyZWVGHXRSJVSAST-UHFFFAOYSA-N
XLogP3.54
TPSA112.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.88
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(3-cyano-5-methylphenyl)-methoxyphosphoryl]-N-[(3-methylimidazol-4-yl)methyl]-1H-indole-2-carboxamide?
The IUPAC name of 5-chloro-3-[(3-cyano-5-methylphenyl)-methoxyphosphoryl]-N-[(3-methylimidazol-4-yl)methyl]-1H-indole-2-carboxamide (CID 15959036) is 5-chloro-3-[(3-cyano-5-methylphenyl)-methoxyphosphoryl]-N-[(3-methylimidazol-4-yl)methyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-3-[(3-cyano-5-methylphenyl)-methoxyphosphoryl]-N-[(3-methylimidazol-4-yl)methyl]-1H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-3-[(3-cyano-5-methylphenyl)-methoxyphosphoryl]-N-[(3-methylimidazol-4-yl)methyl]-1H-indole-2-carboxamide is COP(=O)(c1cc(C)cc(C#N)c1)c1c(C(=O)NCc2cncn2C)[nH]c2ccc(Cl)cc12.
What is the InChIKey of 5-chloro-3-[(3-cyano-5-methylphenyl)-methoxyphosphoryl]-N-[(3-methylimidazol-4-yl)methyl]-1H-indole-2-carboxamide?
The InChIKey is ZWVGHXRSJVSAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN5O3P/c1-14-6-15(10-25)8-18(7-14)33(31,32-3)22-19-9-16(24)4-5-20(19)28-21(22)23(30)27-12-17-11-26-13-29(17)2/h4-9,11,13,28H,12H2,1-3H3,(H,27,30).
What are the key properties of 5-chloro-3-[(3-cyano-5-methylphenyl)-methoxyphosphoryl]-N-[(3-methylimidazol-4-yl)methyl]-1H-indole-2-carboxamide?
5-chloro-3-[(3-cyano-5-methylphenyl)-methoxyphosphoryl]-N-[(3-methylimidazol-4-yl)methyl]-1H-indole-2-carboxamide has a molecular weight of 481.88 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(3-cyano-5-methylphenyl)-methoxyphosphoryl]-N-[(3-methylimidazol-4-yl)methyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 15959036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).