ethyl 3-diethoxyphosphoryl-2'-oxo-1'-phenylspiro[aziridine-2,3'-indole]-1-carboxylate

C22H25N2O6P — CID 51042192

IUPACethyl 3-diethoxyphosphoryl-2'-oxo-1'-phenylspiro[aziridine-2,3'-indole]-1-carboxylate
SMILESCCOC(=O)N1C(P(=O)(OCC)OCC)C12C(=O)N(c1ccccc1)c1ccccc12
InChIInChI=1S/C22H25N2O6P/c1-4-28-21(26)24-20(31(27,29-5-2)30-6-3)22(24)17-14-10-11-15-18(17)23(19(22)25)16-12-8-7-9-13-16/h7-15,20H,4-6H2,1-3H3
InChIKeyMSOOOEOTMCPRQW-UHFFFAOYSA-N
MW444.42 g/mol
LogP4.62
Rot. Bonds7

About ethyl 3-diethoxyphosphoryl-2'-oxo-1'-phenylspiro[aziridine-2,3'-indole]-1-carboxylate

ethyl 3-diethoxyphosphoryl-2'-oxo-1'-phenylspiro[aziridine-2,3'-indole]-1-carboxylate (PubChem CID 51042192) has the molecular formula C22H25N2O6P and a molecular weight of 444.42 g/mol. Its IUPAC name is ethyl 3-diethoxyphosphoryl-2'-oxo-1'-phenylspiro[aziridine-2,3'-indole]-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-diethoxyphosphoryl-2'-oxo-1'-phenylspiro[aziridine-2,3'-indole]-1-carboxylate
PubChem CID51042192
Molecular FormulaC22H25N2O6P
Molecular Weight444.42 g/mol
Exact Mass444.15
IUPAC Nameethyl 3-diethoxyphosphoryl-2'-oxo-1'-phenylspiro[aziridine-2,3'-indole]-1-carboxylate
SMILESCCOC(=O)N1C(P(=O)(OCC)OCC)C12C(=O)N(c1ccccc1)c1ccccc12
InChIInChI=1S/C22H25N2O6P/c1-4-28-21(26)24-20(31(27,29-5-2)30-6-3)22(24)17-14-10-11-15-18(17)23(19(22)25)16-12-8-7-9-13-16/h7-15,20H,4-6H2,1-3H3
InChIKeyMSOOOEOTMCPRQW-UHFFFAOYSA-N
XLogP4.62
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-diethoxyphosphoryl-2'-oxo-1'-phenylspiro[aziridine-2,3'-indole]-1-carboxylate?
The IUPAC name of ethyl 3-diethoxyphosphoryl-2'-oxo-1'-phenylspiro[aziridine-2,3'-indole]-1-carboxylate (CID 51042192) is ethyl 3-diethoxyphosphoryl-2'-oxo-1'-phenylspiro[aziridine-2,3'-indole]-1-carboxylate.
What is the SMILES notation for ethyl 3-diethoxyphosphoryl-2'-oxo-1'-phenylspiro[aziridine-2,3'-indole]-1-carboxylate?
The canonical SMILES for ethyl 3-diethoxyphosphoryl-2'-oxo-1'-phenylspiro[aziridine-2,3'-indole]-1-carboxylate is CCOC(=O)N1C(P(=O)(OCC)OCC)C12C(=O)N(c1ccccc1)c1ccccc12.
What is the InChIKey of ethyl 3-diethoxyphosphoryl-2'-oxo-1'-phenylspiro[aziridine-2,3'-indole]-1-carboxylate?
The InChIKey is MSOOOEOTMCPRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N2O6P/c1-4-28-21(26)24-20(31(27,29-5-2)30-6-3)22(24)17-14-10-11-15-18(17)23(19(22)25)16-12-8-7-9-13-16/h7-15,20H,4-6H2,1-3H3.
What are the key properties of ethyl 3-diethoxyphosphoryl-2'-oxo-1'-phenylspiro[aziridine-2,3'-indole]-1-carboxylate?
ethyl 3-diethoxyphosphoryl-2'-oxo-1'-phenylspiro[aziridine-2,3'-indole]-1-carboxylate has a molecular weight of 444.42 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-diethoxyphosphoryl-2'-oxo-1'-phenylspiro[aziridine-2,3'-indole]-1-carboxylate is sourced from PubChem (CID 51042192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).