5-chloro-3-[[3-[(E)-2-cyanoethenyl]-5-methylphenyl]-methylphosphoryl]-1H-indole-2-carboxamide

C20H17ClN3O2P — CID 58475166

IUPAC5-chloro-3-[[3-[(E)-2-cyanoethenyl]-5-methylphenyl]-methylphosphoryl]-1H-indole-2-carboxamide
SMILESCc1cc(/C=C/C#N)cc(P(C)(=O)c2c(C(N)=O)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C20H17ClN3O2P/c1-12-8-13(4-3-7-22)10-15(9-12)27(2,26)19-16-11-14(21)5-6-17(16)24-18(19)20(23)25/h3-6,8-11,24H,1-2H3,(H2,23,25)/b4-3+
InChIKeyGTFLLSZFONTTQO-ONEGZZNKSA-N
MW397.80 g/mol
LogP3.71
Rot. Bonds4

About 5-chloro-3-[[3-[(E)-2-cyanoethenyl]-5-methylphenyl]-methylphosphoryl]-1H-indole-2-carboxamide

5-chloro-3-[[3-[(E)-2-cyanoethenyl]-5-methylphenyl]-methylphosphoryl]-1H-indole-2-carboxamide (PubChem CID 58475166) has the molecular formula C20H17ClN3O2P and a molecular weight of 397.80 g/mol. Its IUPAC name is 5-chloro-3-[[3-[(E)-2-cyanoethenyl]-5-methylphenyl]-methylphosphoryl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-3-[[3-[(E)-2-cyanoethenyl]-5-methylphenyl]-methylphosphoryl]-1H-indole-2-carboxamide
PubChem CID58475166
Molecular FormulaC20H17ClN3O2P
Molecular Weight397.80 g/mol
Exact Mass397.07
IUPAC Name5-chloro-3-[[3-[(E)-2-cyanoethenyl]-5-methylphenyl]-methylphosphoryl]-1H-indole-2-carboxamide
SMILESCc1cc(/C=C/C#N)cc(P(C)(=O)c2c(C(N)=O)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C20H17ClN3O2P/c1-12-8-13(4-3-7-22)10-15(9-12)27(2,26)19-16-11-14(21)5-6-17(16)24-18(19)20(23)25/h3-6,8-11,24H,1-2H3,(H2,23,25)/b4-3+
InChIKeyGTFLLSZFONTTQO-ONEGZZNKSA-N
XLogP3.71
TPSA99.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.80
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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]-methylphosphoryl]-1H-indole-2-carboxamide?
The IUPAC name of 5-chloro-3-[[3-[(E)-2-cyanoethenyl]-5-methylphenyl]-methylphosphoryl]-1H-indole-2-carboxamide (CID 58475166) is 5-chloro-3-[[3-[(E)-2-cyanoethenyl]-5-methylphenyl]-methylphosphoryl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-3-[[3-[(E)-2-cyanoethenyl]-5-methylphenyl]-methylphosphoryl]-1H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-3-[[3-[(E)-2-cyanoethenyl]-5-methylphenyl]-methylphosphoryl]-1H-indole-2-carboxamide is Cc1cc(/C=C/C#N)cc(P(C)(=O)c2c(C(N)=O)[nH]c3ccc(Cl)cc23)c1.
What is the InChIKey of 5-chloro-3-[[3-[(E)-2-cyanoethenyl]-5-methylphenyl]-methylphosphoryl]-1H-indole-2-carboxamide?
The InChIKey is GTFLLSZFONTTQO-ONEGZZNKSA-N. The full InChI is InChI=1S/C20H17ClN3O2P/c1-12-8-13(4-3-7-22)10-15(9-12)27(2,26)19-16-11-14(21)5-6-17(16)24-18(19)20(23)25/h3-6,8-11,24H,1-2H3,(H2,23,25)/b4-3+.
What are the key properties of 5-chloro-3-[[3-[(E)-2-cyanoethenyl]-5-methylphenyl]-methylphosphoryl]-1H-indole-2-carboxamide?
5-chloro-3-[[3-[(E)-2-cyanoethenyl]-5-methylphenyl]-methylphosphoryl]-1H-indole-2-carboxamide has a molecular weight of 397.80 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[[3-[(E)-2-cyanoethenyl]-5-methylphenyl]-methylphosphoryl]-1H-indole-2-carboxamide is sourced from PubChem (CID 58475166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).