[[1-(5-cyano-2-pyridinyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]methylphosphonic acid

C21H15Cl2N4O5PS — CID 59446468

IUPAC[[1-(5-cyano-2-pyridinyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]methylphosphonic acid
SMILESN#Cc1ccc(-n2ccc3cc(N(CP(=O)(O)O)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc32)nc1
InChIInChI=1S/C21H15Cl2N4O5PS/c22-16-8-17(23)10-19(9-16)34(31,32)27(13-33(28,29)30)18-2-3-20-15(7-18)5-6-26(20)21-4-1-14(11-24)12-25-21/h1-10,12H,13H2,(H2,28,29,30)
InChIKeyIXFSBNGOBWTMAV-UHFFFAOYSA-N
MW537.32 g/mol
LogP4.53
Rot. Bonds6

About [[1-(5-cyano-2-pyridinyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]methylphosphonic acid

[[1-(5-cyano-2-pyridinyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]methylphosphonic acid (PubChem CID 59446468) has the molecular formula C21H15Cl2N4O5PS and a molecular weight of 537.32 g/mol. Its IUPAC name is [[1-(5-cyano-2-pyridinyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]methylphosphonic acid.

Molecular Properties

Compound Name[[1-(5-cyano-2-pyridinyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]methylphosphonic acid
PubChem CID59446468
Molecular FormulaC21H15Cl2N4O5PS
Molecular Weight537.32 g/mol
Exact Mass535.99
IUPAC Name[[1-(5-cyano-2-pyridinyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]methylphosphonic acid
SMILESN#Cc1ccc(-n2ccc3cc(N(CP(=O)(O)O)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc32)nc1
InChIInChI=1S/C21H15Cl2N4O5PS/c22-16-8-17(23)10-19(9-16)34(31,32)27(13-33(28,29)30)18-2-3-20-15(7-18)5-6-26(20)21-4-1-14(11-24)12-25-21/h1-10,12H,13H2,(H2,28,29,30)
InChIKeyIXFSBNGOBWTMAV-UHFFFAOYSA-N
XLogP4.53
TPSA136.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.32
LogP ≤ 54.53
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 [[1-(5-cyano-2-pyridinyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]methylphosphonic acid?
The IUPAC name of [[1-(5-cyano-2-pyridinyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]methylphosphonic acid (CID 59446468) is [[1-(5-cyano-2-pyridinyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]methylphosphonic acid.
What is the SMILES notation for [[1-(5-cyano-2-pyridinyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]methylphosphonic acid?
The canonical SMILES for [[1-(5-cyano-2-pyridinyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]methylphosphonic acid is N#Cc1ccc(-n2ccc3cc(N(CP(=O)(O)O)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc32)nc1.
What is the InChIKey of [[1-(5-cyano-2-pyridinyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]methylphosphonic acid?
The InChIKey is IXFSBNGOBWTMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N4O5PS/c22-16-8-17(23)10-19(9-16)34(31,32)27(13-33(28,29)30)18-2-3-20-15(7-18)5-6-26(20)21-4-1-14(11-24)12-25-21/h1-10,12H,13H2,(H2,28,29,30).
What are the key properties of [[1-(5-cyano-2-pyridinyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]methylphosphonic acid?
[[1-(5-cyano-2-pyridinyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]methylphosphonic acid has a molecular weight of 537.32 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(5-cyano-2-pyridinyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]methylphosphonic acid is sourced from PubChem (CID 59446468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).