tert-butyl (3R)-3-[2,2-bis(diethoxyphosphoryl)ethyl]-6-chloro-2-oxo-3-phenylindole-1-carboxylate

C29H40ClNO9P2 — CID 70676286

IUPACtert-butyl (3R)-3-[2,2-bis(diethoxyphosphoryl)ethyl]-6-chloro-2-oxo-3-phenylindole-1-carboxylate
SMILESCCOP(=O)(OCC)C(C[C@]1(c2ccccc2)C(=O)N(C(=O)OC(C)(C)C)c2cc(Cl)ccc21)P(=O)(OCC)OCC
InChIInChI=1S/C29H40ClNO9P2/c1-8-36-41(34,37-9-2)25(42(35,38-10-3)39-11-4)20-29(21-15-13-12-14-16-21)23-18-17-22(30)19-24(23)31(26(29)32)27(33)40-28(5,6)7/h12-19,25H,8-11,20H2,1-7H3/t29-/m1/s1
InChIKeyUIYSCVNJOAADBB-GDLZYMKVSA-N
MW644.04 g/mol
LogP8.16
Rot. Bonds13

About tert-butyl (3R)-3-[2,2-bis(diethoxyphosphoryl)ethyl]-6-chloro-2-oxo-3-phenylindole-1-carboxylate

tert-butyl (3R)-3-[2,2-bis(diethoxyphosphoryl)ethyl]-6-chloro-2-oxo-3-phenylindole-1-carboxylate (PubChem CID 70676286) has the molecular formula C29H40ClNO9P2 and a molecular weight of 644.04 g/mol. Its IUPAC name is tert-butyl (3R)-3-[2,2-bis(diethoxyphosphoryl)ethyl]-6-chloro-2-oxo-3-phenylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[2,2-bis(diethoxyphosphoryl)ethyl]-6-chloro-2-oxo-3-phenylindole-1-carboxylate
PubChem CID70676286
Molecular FormulaC29H40ClNO9P2
Molecular Weight644.04 g/mol
Exact Mass643.19
IUPAC Nametert-butyl (3R)-3-[2,2-bis(diethoxyphosphoryl)ethyl]-6-chloro-2-oxo-3-phenylindole-1-carboxylate
SMILESCCOP(=O)(OCC)C(C[C@]1(c2ccccc2)C(=O)N(C(=O)OC(C)(C)C)c2cc(Cl)ccc21)P(=O)(OCC)OCC
InChIInChI=1S/C29H40ClNO9P2/c1-8-36-41(34,37-9-2)25(42(35,38-10-3)39-11-4)20-29(21-15-13-12-14-16-21)23-18-17-22(30)19-24(23)31(26(29)32)27(33)40-28(5,6)7/h12-19,25H,8-11,20H2,1-7H3/t29-/m1/s1
InChIKeyUIYSCVNJOAADBB-GDLZYMKVSA-N
XLogP8.16
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.04
LogP ≤ 58.16
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

ethyl (3R)-3-[2,2-bis(diethoxyphosphoryl)ethyl]-2-oxo-3-phenylindole-1-carboxylate
CID 70676923
tert-butyl (3R)-5-bromo-3-[(2S)-2-diethoxyphosphoryl-3-ethoxy-3-oxopropyl]-2-oxo-3-phenylindole-1-carboxylate
CID 102428670
tert-butyl (3S)-3-(3-chlorophenyl)-2-oxo-3-(3-oxobutyl)indole-1-carboxylate
CID 164676854
tert-butyl (3S)-3-[2-(methylamino)-2-oxoethyl]-2-oxo-3-phenylindole-1-carboxylate
CID 102584446
tert-butyl 3-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-oxo-3-phenylindole-1-carboxylate
CID 139259435
tert-butyl (3R)-3-benzyl-3-ethyl-2-oxoindole-1-carboxylate
CID 56966781
tert-butyl (3R)-3-(butylamino)-2-oxo-3-phenylindole-1-carboxylate
CID 122496564
tert-butyl (3S)-3-(4-methylphenyl)-2-oxo-3-(3-oxobutyl)indole-1-carboxylate
CID 164679025
tert-butyl (3R)-3-[2-(benzenesulfonyl)ethyl]-5-fluoro-2-oxo-3-phenylindole-1-carboxylate
CID 56840078
tert-butyl (3S)-3-(4-methylphenyl)-2-oxo-3-(3-oxopropyl)indole-1-carboxylate
CID 164678521
tert-butyl 6-bromo-3,3-diethyl-2-oxoindole-1-carboxylate
CID 172600879
tert-butyl (3S)-3-(4-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carboxylate
CID 11363145

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[2,2-bis(diethoxyphosphoryl)ethyl]-6-chloro-2-oxo-3-phenylindole-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[2,2-bis(diethoxyphosphoryl)ethyl]-6-chloro-2-oxo-3-phenylindole-1-carboxylate (CID 70676286) is tert-butyl (3R)-3-[2,2-bis(diethoxyphosphoryl)ethyl]-6-chloro-2-oxo-3-phenylindole-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[2,2-bis(diethoxyphosphoryl)ethyl]-6-chloro-2-oxo-3-phenylindole-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[2,2-bis(diethoxyphosphoryl)ethyl]-6-chloro-2-oxo-3-phenylindole-1-carboxylate is CCOP(=O)(OCC)C(C[C@]1(c2ccccc2)C(=O)N(C(=O)OC(C)(C)C)c2cc(Cl)ccc21)P(=O)(OCC)OCC.
What is the InChIKey of tert-butyl (3R)-3-[2,2-bis(diethoxyphosphoryl)ethyl]-6-chloro-2-oxo-3-phenylindole-1-carboxylate?
The InChIKey is UIYSCVNJOAADBB-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H40ClNO9P2/c1-8-36-41(34,37-9-2)25(42(35,38-10-3)39-11-4)20-29(21-15-13-12-14-16-21)23-18-17-22(30)19-24(23)31(26(29)32)27(33)40-28(5,6)7/h12-19,25H,8-11,20H2,1-7H3/t29-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[2,2-bis(diethoxyphosphoryl)ethyl]-6-chloro-2-oxo-3-phenylindole-1-carboxylate?
tert-butyl (3R)-3-[2,2-bis(diethoxyphosphoryl)ethyl]-6-chloro-2-oxo-3-phenylindole-1-carboxylate has a molecular weight of 644.04 g/mol, XLogP of 8.16, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[2,2-bis(diethoxyphosphoryl)ethyl]-6-chloro-2-oxo-3-phenylindole-1-carboxylate is sourced from PubChem (CID 70676286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).