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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Related Compounds

ethyl 5-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]pentanoate;hydrochloride
CID 45264954
ethyl (3R)-3-[2,2-bis(diethoxyphosphoryl)ethyl]-2-oxo-3-phenylindole-1-carboxylate
CID 70676923
ethyl (2S,6S)-2',4-dioxo-2,6-diphenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate
CID 177422501
ethyl (3R,3aS,6aS)-3-methyl-4,6-dioxo-1,5-diphenyl-3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 134925582
(Z)-2-diethoxyphosphoryl-1-ethoxy-2-phenylethenol
CID 134873610
ethyl (2S,3R,5R,6R)-3,5-dimethyl-4-oxo-2,6-diphenylpiperidine-1-carboxylate
CID 102317060
ethyl 5,5-dimethyl-2-phenylpiperazine-1-carboxylate
CID 82246388
diethyl (1S,3S,3aS,6aR)-4,6-dioxo-5-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-1,3-dicarboxylate
CID 71519265
ethyl 3-diethoxyphosphoryl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 170722113
ethyl (2'S,3S)-1-methyl-2-oxospiro[indole-3,3'-oxirane]-2'-carboxylate
CID 102223024
ethyl (2R,3R)-3-bromo-4-oxo-2-phenyl-2,3-dihydroquinoline-1-carboxylate
CID 102120037
ethyl (2S,3R)-3-methyl-4,5-dioxo-1,2-diphenylpyrrolidine-3-carboxylate
CID 14868335

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).