5-chloro-3-[[3-[(E)-2-cyanoethenyl]-5-methylphenyl]-methoxyphosphoryl]-1H-indole-2-carboxylic acid

C20H16ClN2O4P — CID 58475139

IUPAC5-chloro-3-[[3-[(E)-2-cyanoethenyl]-5-methylphenyl]-methoxyphosphoryl]-1H-indole-2-carboxylic acid
SMILESCOP(=O)(c1cc(C)cc(/C=C/C#N)c1)c1c(C(=O)O)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C20H16ClN2O4P/c1-12-8-13(4-3-7-22)10-15(9-12)28(26,27-2)19-16-11-14(21)5-6-17(16)23-18(19)20(24)25/h3-6,8-11,23H,1-2H3,(H,24,25)/b4-3+
InChIKeyWFYFYRLYCMKLHC-ONEGZZNKSA-N
MW414.79 g/mol
LogP4.24
Rot. Bonds5

About 5-chloro-3-[[3-[(E)-2-cyanoethenyl]-5-methylphenyl]-methoxyphosphoryl]-1H-indole-2-carboxylic acid

5-chloro-3-[[3-[(E)-2-cyanoethenyl]-5-methylphenyl]-methoxyphosphoryl]-1H-indole-2-carboxylic acid (PubChem CID 58475139) has the molecular formula C20H16ClN2O4P and a molecular weight of 414.79 g/mol. Its IUPAC name is 5-chloro-3-[[3-[(E)-2-cyanoethenyl]-5-methylphenyl]-methoxyphosphoryl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-3-[[3-[(E)-2-cyanoethenyl]-5-methylphenyl]-methoxyphosphoryl]-1H-indole-2-carboxylic acid
PubChem CID58475139
Molecular FormulaC20H16ClN2O4P
Molecular Weight414.79 g/mol
Exact Mass414.05
IUPAC Name5-chloro-3-[[3-[(E)-2-cyanoethenyl]-5-methylphenyl]-methoxyphosphoryl]-1H-indole-2-carboxylic acid
SMILESCOP(=O)(c1cc(C)cc(/C=C/C#N)c1)c1c(C(=O)O)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C20H16ClN2O4P/c1-12-8-13(4-3-7-22)10-15(9-12)28(26,27-2)19-16-11-14(21)5-6-17(16)23-18(19)20(24)25/h3-6,8-11,23H,1-2H3,(H,24,25)/b4-3+
InChIKeyWFYFYRLYCMKLHC-ONEGZZNKSA-N
XLogP4.24
TPSA103.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.79
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[[3-[(E)-2-cyanoethenyl]-5-methylphenyl]-methoxyphosphoryl]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-chloro-3-[[3-[(E)-2-cyanoethenyl]-5-methylphenyl]-methoxyphosphoryl]-1H-indole-2-carboxylic acid (CID 58475139) is 5-chloro-3-[[3-[(E)-2-cyanoethenyl]-5-methylphenyl]-methoxyphosphoryl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-chloro-3-[[3-[(E)-2-cyanoethenyl]-5-methylphenyl]-methoxyphosphoryl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-chloro-3-[[3-[(E)-2-cyanoethenyl]-5-methylphenyl]-methoxyphosphoryl]-1H-indole-2-carboxylic acid is COP(=O)(c1cc(C)cc(/C=C/C#N)c1)c1c(C(=O)O)[nH]c2ccc(Cl)cc12.
What is the InChIKey of 5-chloro-3-[[3-[(E)-2-cyanoethenyl]-5-methylphenyl]-methoxyphosphoryl]-1H-indole-2-carboxylic acid?
The InChIKey is WFYFYRLYCMKLHC-ONEGZZNKSA-N. The full InChI is InChI=1S/C20H16ClN2O4P/c1-12-8-13(4-3-7-22)10-15(9-12)28(26,27-2)19-16-11-14(21)5-6-17(16)23-18(19)20(24)25/h3-6,8-11,23H,1-2H3,(H,24,25)/b4-3+.
What are the key properties of 5-chloro-3-[[3-[(E)-2-cyanoethenyl]-5-methylphenyl]-methoxyphosphoryl]-1H-indole-2-carboxylic acid?
5-chloro-3-[[3-[(E)-2-cyanoethenyl]-5-methylphenyl]-methoxyphosphoryl]-1H-indole-2-carboxylic acid has a molecular weight of 414.79 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[[3-[(E)-2-cyanoethenyl]-5-methylphenyl]-methoxyphosphoryl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 58475139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).