tert-butyl (3R)-5-bromo-3-[(2S)-2-diethoxyphosphoryl-3-ethoxy-3-oxopropyl]-2-oxo-3-phenylindole-1-carboxylate

C28H35BrNO8P — CID 102428670

IUPACtert-butyl (3R)-5-bromo-3-[(2S)-2-diethoxyphosphoryl-3-ethoxy-3-oxopropyl]-2-oxo-3-phenylindole-1-carboxylate
SMILESCCOC(=O)[C@H](C[C@]1(c2ccccc2)C(=O)N(C(=O)OC(C)(C)C)c2ccc(Br)cc21)P(=O)(OCC)OCC
InChIInChI=1S/C28H35BrNO8P/c1-7-35-24(31)23(39(34,36-8-2)37-9-3)18-28(19-13-11-10-12-14-19)21-17-20(29)15-16-22(21)30(25(28)32)26(33)38-27(4,5)6/h10-17,23H,7-9,18H2,1-6H3/t23-,28+/m0/s1
InChIKeyRNJYFEVHVAYAGN-NEKDWFFYSA-N
MW624.47 g/mol
LogP6.60
Rot. Bonds10

About tert-butyl (3R)-5-bromo-3-[(2S)-2-diethoxyphosphoryl-3-ethoxy-3-oxopropyl]-2-oxo-3-phenylindole-1-carboxylate

tert-butyl (3R)-5-bromo-3-[(2S)-2-diethoxyphosphoryl-3-ethoxy-3-oxopropyl]-2-oxo-3-phenylindole-1-carboxylate (PubChem CID 102428670) has the molecular formula C28H35BrNO8P and a molecular weight of 624.47 g/mol. Its IUPAC name is tert-butyl (3R)-5-bromo-3-[(2S)-2-diethoxyphosphoryl-3-ethoxy-3-oxopropyl]-2-oxo-3-phenylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-5-bromo-3-[(2S)-2-diethoxyphosphoryl-3-ethoxy-3-oxopropyl]-2-oxo-3-phenylindole-1-carboxylate
PubChem CID102428670
Molecular FormulaC28H35BrNO8P
Molecular Weight624.47 g/mol
Exact Mass623.13
IUPAC Nametert-butyl (3R)-5-bromo-3-[(2S)-2-diethoxyphosphoryl-3-ethoxy-3-oxopropyl]-2-oxo-3-phenylindole-1-carboxylate
SMILESCCOC(=O)[C@H](C[C@]1(c2ccccc2)C(=O)N(C(=O)OC(C)(C)C)c2ccc(Br)cc21)P(=O)(OCC)OCC
InChIInChI=1S/C28H35BrNO8P/c1-7-35-24(31)23(39(34,36-8-2)37-9-3)18-28(19-13-11-10-12-14-19)21-17-20(29)15-16-22(21)30(25(28)32)26(33)38-27(4,5)6/h10-17,23H,7-9,18H2,1-6H3/t23-,28+/m0/s1
InChIKeyRNJYFEVHVAYAGN-NEKDWFFYSA-N
XLogP6.60
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.47
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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
ethyl (3R)-3-[2,2-bis(diethoxyphosphoryl)ethyl]-2-oxo-3-phenylindole-1-carboxylate
CID 70676923
tert-butyl (3R)-3-[2-(benzenesulfonyl)ethyl]-5-fluoro-2-oxo-3-phenylindole-1-carboxylate
CID 56840078
tert-butyl (3S)-3-[2-(methylamino)-2-oxoethyl]-2-oxo-3-phenylindole-1-carboxylate
CID 102584446
1-O'-tert-butyl 3-O-ethyl 2-O-methyl (2S)-2-benzyl-5'-bromo-2'-oxo-5-phenylspiro[3H-pyrrole-4,3'-indole]-1',2,3-tricarboxylate
CID 102497785
tert-butyl 6-bromo-3,3-diethyl-2-oxoindole-1-carboxylate
CID 172600879
bromomethylbenzene;tert-butyl 2-diethoxyphosphoryl-3-phenylpropanoate
CID 157202616
tert-butyl (3S)-3-(4-methylphenyl)-2-oxo-3-(3-oxobutyl)indole-1-carboxylate
CID 164679025
tert-butyl (3R)-6-bromo-2-oxo-3-phenyl-3-[(2R)-1,1,1-trifluoro-3-nitropropan-2-yl]indole-1-carboxylate
CID 102363906
tert-butyl (3S)-3-(4-methylphenyl)-2-oxo-3-(3-oxopropyl)indole-1-carboxylate
CID 164678521
tert-butyl 5'-bromo-2'-oxo-3,4-diphenylspiro[4H-1,2-oxazole-5,3'-indole]-1'-carboxylate
CID 134950747
tert-butyl (3R)-3-(butylamino)-2-oxo-3-phenylindole-1-carboxylate
CID 122496564

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-5-bromo-3-[(2S)-2-diethoxyphosphoryl-3-ethoxy-3-oxopropyl]-2-oxo-3-phenylindole-1-carboxylate?
The IUPAC name of tert-butyl (3R)-5-bromo-3-[(2S)-2-diethoxyphosphoryl-3-ethoxy-3-oxopropyl]-2-oxo-3-phenylindole-1-carboxylate (CID 102428670) is tert-butyl (3R)-5-bromo-3-[(2S)-2-diethoxyphosphoryl-3-ethoxy-3-oxopropyl]-2-oxo-3-phenylindole-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-5-bromo-3-[(2S)-2-diethoxyphosphoryl-3-ethoxy-3-oxopropyl]-2-oxo-3-phenylindole-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-5-bromo-3-[(2S)-2-diethoxyphosphoryl-3-ethoxy-3-oxopropyl]-2-oxo-3-phenylindole-1-carboxylate is CCOC(=O)[C@H](C[C@]1(c2ccccc2)C(=O)N(C(=O)OC(C)(C)C)c2ccc(Br)cc21)P(=O)(OCC)OCC.
What is the InChIKey of tert-butyl (3R)-5-bromo-3-[(2S)-2-diethoxyphosphoryl-3-ethoxy-3-oxopropyl]-2-oxo-3-phenylindole-1-carboxylate?
The InChIKey is RNJYFEVHVAYAGN-NEKDWFFYSA-N. The full InChI is InChI=1S/C28H35BrNO8P/c1-7-35-24(31)23(39(34,36-8-2)37-9-3)18-28(19-13-11-10-12-14-19)21-17-20(29)15-16-22(21)30(25(28)32)26(33)38-27(4,5)6/h10-17,23H,7-9,18H2,1-6H3/t23-,28+/m0/s1.
What are the key properties of tert-butyl (3R)-5-bromo-3-[(2S)-2-diethoxyphosphoryl-3-ethoxy-3-oxopropyl]-2-oxo-3-phenylindole-1-carboxylate?
tert-butyl (3R)-5-bromo-3-[(2S)-2-diethoxyphosphoryl-3-ethoxy-3-oxopropyl]-2-oxo-3-phenylindole-1-carboxylate has a molecular weight of 624.47 g/mol, XLogP of 6.60, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-5-bromo-3-[(2S)-2-diethoxyphosphoryl-3-ethoxy-3-oxopropyl]-2-oxo-3-phenylindole-1-carboxylate is sourced from PubChem (CID 102428670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).