tert-butyl 6-chloro-3-[(E)-3-[(2R)-2-(3-methylbut-2-enyl)-2-(phenylmethoxycarbamoyl)pyrrolidin-1-yl]-3-oxo-2-(2-trimethylsilylethoxymethoxy)prop-1-enyl]indole-1-carboxylate

C39H52ClN3O7Si — CID 102507510

IUPACtert-butyl 6-chloro-3-[(E)-3-[(2R)-2-(3-methylbut-2-enyl)-2-(phenylmethoxycarbamoyl)pyrrolidin-1-yl]-3-oxo-2-(2-trimethylsilylethoxymethoxy)prop-1-enyl]indole-1-carboxylate
SMILESCC(C)=CC[C@@]1(C(=O)NOCc2ccccc2)CCCN1C(=O)/C(=C\c1cn(C(=O)OC(C)(C)C)c2cc(Cl)ccc12)OCOCC[Si](C)(C)C
InChIInChI=1S/C39H52ClN3O7Si/c1-28(2)17-19-39(36(45)41-49-26-29-13-10-9-11-14-29)18-12-20-43(39)35(44)34(48-27-47-21-22-51(6,7)8)23-30-25-42(37(46)50-38(3,4)5)33-24-31(40)15-16-32(30)33/h9-11,13-17,23-25H,12,18-22,26-27H2,1-8H3,(H,41,45)/b34-23+/t39-/m1/s1
InChIKeyQDEPGRZFEOVEQU-NQZJLYSASA-N
MW738.40 g/mol
LogP8.71
Rot. Bonds14

About tert-butyl 6-chloro-3-[(E)-3-[(2R)-2-(3-methylbut-2-enyl)-2-(phenylmethoxycarbamoyl)pyrrolidin-1-yl]-3-oxo-2-(2-trimethylsilylethoxymethoxy)prop-1-enyl]indole-1-carboxylate

tert-butyl 6-chloro-3-[(E)-3-[(2R)-2-(3-methylbut-2-enyl)-2-(phenylmethoxycarbamoyl)pyrrolidin-1-yl]-3-oxo-2-(2-trimethylsilylethoxymethoxy)prop-1-enyl]indole-1-carboxylate (PubChem CID 102507510) has the molecular formula C39H52ClN3O7Si and a molecular weight of 738.40 g/mol. Its IUPAC name is tert-butyl 6-chloro-3-[(E)-3-[(2R)-2-(3-methylbut-2-enyl)-2-(phenylmethoxycarbamoyl)pyrrolidin-1-yl]-3-oxo-2-(2-trimethylsilylethoxymethoxy)prop-1-enyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-chloro-3-[(E)-3-[(2R)-2-(3-methylbut-2-enyl)-2-(phenylmethoxycarbamoyl)pyrrolidin-1-yl]-3-oxo-2-(2-trimethylsilylethoxymethoxy)prop-1-enyl]indole-1-carboxylate
PubChem CID102507510
Molecular FormulaC39H52ClN3O7Si
Molecular Weight738.40 g/mol
Exact Mass737.33
IUPAC Nametert-butyl 6-chloro-3-[(E)-3-[(2R)-2-(3-methylbut-2-enyl)-2-(phenylmethoxycarbamoyl)pyrrolidin-1-yl]-3-oxo-2-(2-trimethylsilylethoxymethoxy)prop-1-enyl]indole-1-carboxylate
SMILESCC(C)=CC[C@@]1(C(=O)NOCc2ccccc2)CCCN1C(=O)/C(=C\c1cn(C(=O)OC(C)(C)C)c2cc(Cl)ccc12)OCOCC[Si](C)(C)C
InChIInChI=1S/C39H52ClN3O7Si/c1-28(2)17-19-39(36(45)41-49-26-29-13-10-9-11-14-29)18-12-20-43(39)35(44)34(48-27-47-21-22-51(6,7)8)23-30-25-42(37(46)50-38(3,4)5)33-24-31(40)15-16-32(30)33/h9-11,13-17,23-25H,12,18-22,26-27H2,1-8H3,(H,41,45)/b34-23+/t39-/m1/s1
InChIKeyQDEPGRZFEOVEQU-NQZJLYSASA-N
XLogP8.71
TPSA108.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.40
LogP ≤ 58.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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benzyl 3-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxyprop-1-enyl]-6-phenylmethoxyindole-1-carboxylate
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tert-butyl 2-[(3-hydroxy-1-methoxy-1-oxobutan-2-yl)carbamoyl]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
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tert-butyl 2-(phenylmethoxycarbamoyl)piperidine-1-carboxylate
CID 60596105
tert-butyl 6-chloro-3-(4,4-difluoropiperidin-1-yl)indazole-1-carboxylate
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1-O-tert-butyl 2-O-methyl 2-(3-phenoxypropyl)pyrrolidine-1,2-dicarboxylate
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tert-butyl 6-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-chloro-3-[(E)-3-[(2R)-2-(3-methylbut-2-enyl)-2-(phenylmethoxycarbamoyl)pyrrolidin-1-yl]-3-oxo-2-(2-trimethylsilylethoxymethoxy)prop-1-enyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 6-chloro-3-[(E)-3-[(2R)-2-(3-methylbut-2-enyl)-2-(phenylmethoxycarbamoyl)pyrrolidin-1-yl]-3-oxo-2-(2-trimethylsilylethoxymethoxy)prop-1-enyl]indole-1-carboxylate (CID 102507510) is tert-butyl 6-chloro-3-[(E)-3-[(2R)-2-(3-methylbut-2-enyl)-2-(phenylmethoxycarbamoyl)pyrrolidin-1-yl]-3-oxo-2-(2-trimethylsilylethoxymethoxy)prop-1-enyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-chloro-3-[(E)-3-[(2R)-2-(3-methylbut-2-enyl)-2-(phenylmethoxycarbamoyl)pyrrolidin-1-yl]-3-oxo-2-(2-trimethylsilylethoxymethoxy)prop-1-enyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 6-chloro-3-[(E)-3-[(2R)-2-(3-methylbut-2-enyl)-2-(phenylmethoxycarbamoyl)pyrrolidin-1-yl]-3-oxo-2-(2-trimethylsilylethoxymethoxy)prop-1-enyl]indole-1-carboxylate is CC(C)=CC[C@@]1(C(=O)NOCc2ccccc2)CCCN1C(=O)/C(=C\c1cn(C(=O)OC(C)(C)C)c2cc(Cl)ccc12)OCOCC[Si](C)(C)C.
What is the InChIKey of tert-butyl 6-chloro-3-[(E)-3-[(2R)-2-(3-methylbut-2-enyl)-2-(phenylmethoxycarbamoyl)pyrrolidin-1-yl]-3-oxo-2-(2-trimethylsilylethoxymethoxy)prop-1-enyl]indole-1-carboxylate?
The InChIKey is QDEPGRZFEOVEQU-NQZJLYSASA-N. The full InChI is InChI=1S/C39H52ClN3O7Si/c1-28(2)17-19-39(36(45)41-49-26-29-13-10-9-11-14-29)18-12-20-43(39)35(44)34(48-27-47-21-22-51(6,7)8)23-30-25-42(37(46)50-38(3,4)5)33-24-31(40)15-16-32(30)33/h9-11,13-17,23-25H,12,18-22,26-27H2,1-8H3,(H,41,45)/b34-23+/t39-/m1/s1.
What are the key properties of tert-butyl 6-chloro-3-[(E)-3-[(2R)-2-(3-methylbut-2-enyl)-2-(phenylmethoxycarbamoyl)pyrrolidin-1-yl]-3-oxo-2-(2-trimethylsilylethoxymethoxy)prop-1-enyl]indole-1-carboxylate?
tert-butyl 6-chloro-3-[(E)-3-[(2R)-2-(3-methylbut-2-enyl)-2-(phenylmethoxycarbamoyl)pyrrolidin-1-yl]-3-oxo-2-(2-trimethylsilylethoxymethoxy)prop-1-enyl]indole-1-carboxylate has a molecular weight of 738.40 g/mol, XLogP of 8.71, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-chloro-3-[(E)-3-[(2R)-2-(3-methylbut-2-enyl)-2-(phenylmethoxycarbamoyl)pyrrolidin-1-yl]-3-oxo-2-(2-trimethylsilylethoxymethoxy)prop-1-enyl]indole-1-carboxylate is sourced from PubChem (CID 102507510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).