tert-butyl (3S,4S,5S)-5-diphenylphosphoryl-5'-methoxy-2'-oxo-3-(2-oxoethyl)spiro[cyclohexene-4,3'-indole]-1'-carboxylate

C33H34NO6P — CID 102221360

IUPACtert-butyl (3S,4S,5S)-5-diphenylphosphoryl-5'-methoxy-2'-oxo-3-(2-oxoethyl)spiro[cyclohexene-4,3'-indole]-1'-carboxylate
SMILESCOc1ccc2c(c1)[C@]1(C(=O)N2C(=O)OC(C)(C)C)[C@@H](CC=O)C=CC[C@@H]1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H34NO6P/c1-32(2,3)40-31(37)34-28-19-18-24(39-4)22-27(28)33(30(34)36)23(20-21-35)12-11-17-29(33)41(38,25-13-7-5-8-14-25)26-15-9-6-10-16-26/h5-16,18-19,21-23,29H,17,20H2,1-4H3/t23-,29+,33-/m1/s1
InChIKeyNMQUHTYXJXPVLO-SMQOBQFBSA-N
MW571.61 g/mol
LogP5.76
Rot. Bonds6

About tert-butyl (3S,4S,5S)-5-diphenylphosphoryl-5'-methoxy-2'-oxo-3-(2-oxoethyl)spiro[cyclohexene-4,3'-indole]-1'-carboxylate

tert-butyl (3S,4S,5S)-5-diphenylphosphoryl-5'-methoxy-2'-oxo-3-(2-oxoethyl)spiro[cyclohexene-4,3'-indole]-1'-carboxylate (PubChem CID 102221360) has the molecular formula C33H34NO6P and a molecular weight of 571.61 g/mol. Its IUPAC name is tert-butyl (3S,4S,5S)-5-diphenylphosphoryl-5'-methoxy-2'-oxo-3-(2-oxoethyl)spiro[cyclohexene-4,3'-indole]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S,5S)-5-diphenylphosphoryl-5'-methoxy-2'-oxo-3-(2-oxoethyl)spiro[cyclohexene-4,3'-indole]-1'-carboxylate
PubChem CID102221360
Molecular FormulaC33H34NO6P
Molecular Weight571.61 g/mol
Exact Mass571.21
IUPAC Nametert-butyl (3S,4S,5S)-5-diphenylphosphoryl-5'-methoxy-2'-oxo-3-(2-oxoethyl)spiro[cyclohexene-4,3'-indole]-1'-carboxylate
SMILESCOc1ccc2c(c1)[C@]1(C(=O)N2C(=O)OC(C)(C)C)[C@@H](CC=O)C=CC[C@@H]1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H34NO6P/c1-32(2,3)40-31(37)34-28-19-18-24(39-4)22-27(28)33(30(34)36)23(20-21-35)12-11-17-29(33)41(38,25-13-7-5-8-14-25)26-15-9-6-10-16-26/h5-16,18-19,21-23,29H,17,20H2,1-4H3/t23-,29+,33-/m1/s1
InChIKeyNMQUHTYXJXPVLO-SMQOBQFBSA-N
XLogP5.76
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.61
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-5-methoxy-2-oxo-3-phenyl-3-phenylsulfanylindole-1-carboxylate
CID 102488067
tert-butyl (3S)-5-methoxy-3-methyl-2-oxo-3-(3-thiophen-2-ylprop-2-ynyl)indole-1-carboxylate
CID 162678745
tert-butyl (3R)-3-(4-methoxyphenyl)-2-oxo-3,4-dihydroquinoline-1-carboxylate
CID 154717007
tert-butyl (3R)-3-buta-2,3-dienyl-3-(4-methoxy-2-methylphenyl)-2-oxoindole-1-carboxylate
CID 166807817
tert-butyl (1R,9S,10S)-6-methoxy-12-oxo-9-(2-phenylmethoxyethyl)-2-azatetracyclo[7.5.0.01,10.03,8]tetradeca-3(8),4,6-triene-2-carboxylate
CID 102223717
ditert-butyl (1R,2S,5R,6S)-5'-fluoro-4-formyl-2-methyl-2'-oxo-5-phenylspiro[cyclohex-3-ene-6,3'-indole]-1,1'-dicarboxylate
CID 135055060
tert-butyl (1S,2R,3S,4S,6S)-6-hydroxy-2-(4-methoxyphenyl)-3-nitro-2'-oxo-4-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate
CID 71659156
tert-butyl 3-[2-(methoxycarbonylamino)ethyl]-3-[3-[2-(methoxycarbonylamino)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoindol-3-yl]-2-oxoindole-1-carboxylate
CID 72662430
(4S,5R)-2-(2,4-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid
CID 22865503
tert-butyl (3S)-3-(4-methylphenyl)-2-oxo-3-(3-oxopropyl)indole-1-carboxylate
CID 164678521
tert-butyl (5S,6R)-1-methoxy-6-methyl-2',3-dioxo-5-(3-phenoxyphenyl)spiro[cyclohexene-4,3'-indole]-1'-carboxylate
CID 122204492
tert-butyl 3-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-5-fluoro-2-oxo-3-phenylindole-1-carboxylate
CID 139259450

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S,5S)-5-diphenylphosphoryl-5'-methoxy-2'-oxo-3-(2-oxoethyl)spiro[cyclohexene-4,3'-indole]-1'-carboxylate?
The IUPAC name of tert-butyl (3S,4S,5S)-5-diphenylphosphoryl-5'-methoxy-2'-oxo-3-(2-oxoethyl)spiro[cyclohexene-4,3'-indole]-1'-carboxylate (CID 102221360) is tert-butyl (3S,4S,5S)-5-diphenylphosphoryl-5'-methoxy-2'-oxo-3-(2-oxoethyl)spiro[cyclohexene-4,3'-indole]-1'-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S,5S)-5-diphenylphosphoryl-5'-methoxy-2'-oxo-3-(2-oxoethyl)spiro[cyclohexene-4,3'-indole]-1'-carboxylate?
The canonical SMILES for tert-butyl (3S,4S,5S)-5-diphenylphosphoryl-5'-methoxy-2'-oxo-3-(2-oxoethyl)spiro[cyclohexene-4,3'-indole]-1'-carboxylate is COc1ccc2c(c1)[C@]1(C(=O)N2C(=O)OC(C)(C)C)[C@@H](CC=O)C=CC[C@@H]1P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl (3S,4S,5S)-5-diphenylphosphoryl-5'-methoxy-2'-oxo-3-(2-oxoethyl)spiro[cyclohexene-4,3'-indole]-1'-carboxylate?
The InChIKey is NMQUHTYXJXPVLO-SMQOBQFBSA-N. The full InChI is InChI=1S/C33H34NO6P/c1-32(2,3)40-31(37)34-28-19-18-24(39-4)22-27(28)33(30(34)36)23(20-21-35)12-11-17-29(33)41(38,25-13-7-5-8-14-25)26-15-9-6-10-16-26/h5-16,18-19,21-23,29H,17,20H2,1-4H3/t23-,29+,33-/m1/s1.
What are the key properties of tert-butyl (3S,4S,5S)-5-diphenylphosphoryl-5'-methoxy-2'-oxo-3-(2-oxoethyl)spiro[cyclohexene-4,3'-indole]-1'-carboxylate?
tert-butyl (3S,4S,5S)-5-diphenylphosphoryl-5'-methoxy-2'-oxo-3-(2-oxoethyl)spiro[cyclohexene-4,3'-indole]-1'-carboxylate has a molecular weight of 571.61 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S,5S)-5-diphenylphosphoryl-5'-methoxy-2'-oxo-3-(2-oxoethyl)spiro[cyclohexene-4,3'-indole]-1'-carboxylate is sourced from PubChem (CID 102221360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).