ethyl (3R)-3-[2,2-bis(diethoxyphosphoryl)ethyl]-2-oxo-3-phenylindole-1-carboxylate

C27H37NO9P2 — CID 70676923

IUPACethyl (3R)-3-[2,2-bis(diethoxyphosphoryl)ethyl]-2-oxo-3-phenylindole-1-carboxylate
SMILESCCOC(=O)N1C(=O)[C@](CC(P(=O)(OCC)OCC)P(=O)(OCC)OCC)(c2ccccc2)c2ccccc21
InChIInChI=1S/C27H37NO9P2/c1-6-33-26(30)28-23-19-15-14-18-22(23)27(25(28)29,21-16-12-11-13-17-21)20-24(38(31,34-7-2)35-8-3)39(32,36-9-4)37-10-5/h11-19,24H,6-10,20H2,1-5H3/t27-/m1/s1
InChIKeyODACDYJWQDEPGQ-HHHXNRCGSA-N
MW581.54 g/mol
LogP6.72
Rot. Bonds14

About ethyl (3R)-3-[2,2-bis(diethoxyphosphoryl)ethyl]-2-oxo-3-phenylindole-1-carboxylate

ethyl (3R)-3-[2,2-bis(diethoxyphosphoryl)ethyl]-2-oxo-3-phenylindole-1-carboxylate (PubChem CID 70676923) has the molecular formula C27H37NO9P2 and a molecular weight of 581.54 g/mol. Its IUPAC name is ethyl (3R)-3-[2,2-bis(diethoxyphosphoryl)ethyl]-2-oxo-3-phenylindole-1-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-3-[2,2-bis(diethoxyphosphoryl)ethyl]-2-oxo-3-phenylindole-1-carboxylate
PubChem CID70676923
Molecular FormulaC27H37NO9P2
Molecular Weight581.54 g/mol
Exact Mass581.19
IUPAC Nameethyl (3R)-3-[2,2-bis(diethoxyphosphoryl)ethyl]-2-oxo-3-phenylindole-1-carboxylate
SMILESCCOC(=O)N1C(=O)[C@](CC(P(=O)(OCC)OCC)P(=O)(OCC)OCC)(c2ccccc2)c2ccccc21
InChIInChI=1S/C27H37NO9P2/c1-6-33-26(30)28-23-19-15-14-18-22(23)27(25(28)29,21-16-12-11-13-17-21)20-24(38(31,34-7-2)35-8-3)39(32,36-9-4)37-10-5/h11-19,24H,6-10,20H2,1-5H3/t27-/m1/s1
InChIKeyODACDYJWQDEPGQ-HHHXNRCGSA-N
XLogP6.72
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.54
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R)-3-[2,2-bis(diethoxyphosphoryl)ethyl]-6-chloro-2-oxo-3-phenylindole-1-carboxylate
CID 70676286
tert-butyl (3R)-5-bromo-3-[(2S)-2-diethoxyphosphoryl-3-ethoxy-3-oxopropyl]-2-oxo-3-phenylindole-1-carboxylate
CID 102428670
ethyl (2S,6S)-2',4-dioxo-2,6-diphenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate
CID 177422501
tert-butyl (3S)-3-[2-(methylamino)-2-oxoethyl]-2-oxo-3-phenylindole-1-carboxylate
CID 102584446
3,3-bis[2,2-bis(diethoxyphosphoryl)ethyl]-1H-inden-2-one
CID 56934533
ethyl 3-diethoxyphosphoryl-2'-oxo-1'-phenylspiro[aziridine-2,3'-indole]-1-carboxylate
CID 51042192
tert-butyl (3S)-3-(4-methylphenyl)-2-oxo-3-(3-oxobutyl)indole-1-carboxylate
CID 164679025
tert-butyl (3S)-3-(4-methylphenyl)-2-oxo-3-(3-oxopropyl)indole-1-carboxylate
CID 164678521
ethyl (2R,6R)-2,6-bis(4-chlorophenyl)-2',4-dioxospiro[cyclohexane-1,3'-indole]-1'-carboxylate
CID 53381092
tert-butyl (3S)-3-(3-chlorophenyl)-2-oxo-3-(3-oxobutyl)indole-1-carboxylate
CID 164676854
tert-butyl (3R)-3-benzyl-3-ethyl-2-oxoindole-1-carboxylate
CID 56966781
phenyl 2-diethoxyphosphoryl-2-fluoroacetate
CID 10979130

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[2,2-bis(diethoxyphosphoryl)ethyl]-2-oxo-3-phenylindole-1-carboxylate?
The IUPAC name of ethyl (3R)-3-[2,2-bis(diethoxyphosphoryl)ethyl]-2-oxo-3-phenylindole-1-carboxylate (CID 70676923) is ethyl (3R)-3-[2,2-bis(diethoxyphosphoryl)ethyl]-2-oxo-3-phenylindole-1-carboxylate.
What is the SMILES notation for ethyl (3R)-3-[2,2-bis(diethoxyphosphoryl)ethyl]-2-oxo-3-phenylindole-1-carboxylate?
The canonical SMILES for ethyl (3R)-3-[2,2-bis(diethoxyphosphoryl)ethyl]-2-oxo-3-phenylindole-1-carboxylate is CCOC(=O)N1C(=O)[C@](CC(P(=O)(OCC)OCC)P(=O)(OCC)OCC)(c2ccccc2)c2ccccc21.
What is the InChIKey of ethyl (3R)-3-[2,2-bis(diethoxyphosphoryl)ethyl]-2-oxo-3-phenylindole-1-carboxylate?
The InChIKey is ODACDYJWQDEPGQ-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H37NO9P2/c1-6-33-26(30)28-23-19-15-14-18-22(23)27(25(28)29,21-16-12-11-13-17-21)20-24(38(31,34-7-2)35-8-3)39(32,36-9-4)37-10-5/h11-19,24H,6-10,20H2,1-5H3/t27-/m1/s1.
What are the key properties of ethyl (3R)-3-[2,2-bis(diethoxyphosphoryl)ethyl]-2-oxo-3-phenylindole-1-carboxylate?
ethyl (3R)-3-[2,2-bis(diethoxyphosphoryl)ethyl]-2-oxo-3-phenylindole-1-carboxylate has a molecular weight of 581.54 g/mol, XLogP of 6.72, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[2,2-bis(diethoxyphosphoryl)ethyl]-2-oxo-3-phenylindole-1-carboxylate is sourced from PubChem (CID 70676923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).