tert-butyl N-[2-[(2'S)-6-chloro-2'-(3-chlorophenyl)-4'-(5-fluoro-2-methylphenyl)-2-oxo-1-(2-trimethylsilylethoxymethyl)spiro[indole-3,3'-piperidine]-1'-yl]ethyl]carbamate

C38H48Cl2FN3O4Si — CID 59649532

IUPACtert-butyl N-[2-[(2'S)-6-chloro-2'-(3-chlorophenyl)-4'-(5-fluoro-2-methylphenyl)-2-oxo-1-(2-trimethylsilylethoxymethyl)spiro[indole-3,3'-piperidine]-1'-yl]ethyl]carbamate
SMILESCc1ccc(F)cc1C1CCN(CCNC(=O)OC(C)(C)C)[C@@H](c2cccc(Cl)c2)C12C(=O)N(COCC[Si](C)(C)C)c1cc(Cl)ccc12
InChIInChI=1S/C38H48Cl2FN3O4Si/c1-25-11-13-29(41)23-30(25)31-15-17-43(18-16-42-36(46)48-37(2,3)4)34(26-9-8-10-27(39)21-26)38(31)32-14-12-28(40)22-33(32)44(35(38)45)24-47-19-20-49(5,6)7/h8-14,21-23,31,34H,15-20,24H2,1-7H3,(H,42,46)/t31?,34-,38?/m0/s1
InChIKeyCIRZOXLOPVTQNI-HSCBDOGDSA-N
MW728.81 g/mol
LogP9.09
Rot. Bonds10

About tert-butyl N-[2-[(2'S)-6-chloro-2'-(3-chlorophenyl)-4'-(5-fluoro-2-methylphenyl)-2-oxo-1-(2-trimethylsilylethoxymethyl)spiro[indole-3,3'-piperidine]-1'-yl]ethyl]carbamate

tert-butyl N-[2-[(2'S)-6-chloro-2'-(3-chlorophenyl)-4'-(5-fluoro-2-methylphenyl)-2-oxo-1-(2-trimethylsilylethoxymethyl)spiro[indole-3,3'-piperidine]-1'-yl]ethyl]carbamate (PubChem CID 59649532) has the molecular formula C38H48Cl2FN3O4Si and a molecular weight of 728.81 g/mol. Its IUPAC name is tert-butyl N-[2-[(2'S)-6-chloro-2'-(3-chlorophenyl)-4'-(5-fluoro-2-methylphenyl)-2-oxo-1-(2-trimethylsilylethoxymethyl)spiro[indole-3,3'-piperidine]-1'-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2'S)-6-chloro-2'-(3-chlorophenyl)-4'-(5-fluoro-2-methylphenyl)-2-oxo-1-(2-trimethylsilylethoxymethyl)spiro[indole-3,3'-piperidine]-1'-yl]ethyl]carbamate
PubChem CID59649532
Molecular FormulaC38H48Cl2FN3O4Si
Molecular Weight728.81 g/mol
Exact Mass727.28
IUPAC Nametert-butyl N-[2-[(2'S)-6-chloro-2'-(3-chlorophenyl)-4'-(5-fluoro-2-methylphenyl)-2-oxo-1-(2-trimethylsilylethoxymethyl)spiro[indole-3,3'-piperidine]-1'-yl]ethyl]carbamate
SMILESCc1ccc(F)cc1C1CCN(CCNC(=O)OC(C)(C)C)[C@@H](c2cccc(Cl)c2)C12C(=O)N(COCC[Si](C)(C)C)c1cc(Cl)ccc12
InChIInChI=1S/C38H48Cl2FN3O4Si/c1-25-11-13-29(41)23-30(25)31-15-17-43(18-16-42-36(46)48-37(2,3)4)34(26-9-8-10-27(39)21-26)38(31)32-14-12-28(40)22-33(32)44(35(38)45)24-47-19-20-49(5,6)7/h8-14,21-23,31,34H,15-20,24H2,1-7H3,(H,42,46)/t31?,34-,38?/m0/s1
InChIKeyCIRZOXLOPVTQNI-HSCBDOGDSA-N
XLogP9.09
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.81
LogP ≤ 59.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2'S)-6-chloro-2'-(3-chlorophenyl)-4'-(5-fluoro-2-methylphenyl)-2-oxo-1-(2-trimethylsilylethoxymethyl)spiro[indole-3,3'-piperidine]-1'-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2'S)-6-chloro-2'-(3-chlorophenyl)-4'-(5-fluoro-2-methylphenyl)-2-oxo-1-(2-trimethylsilylethoxymethyl)spiro[indole-3,3'-piperidine]-1'-yl]ethyl]carbamate (CID 59649532) is tert-butyl N-[2-[(2'S)-6-chloro-2'-(3-chlorophenyl)-4'-(5-fluoro-2-methylphenyl)-2-oxo-1-(2-trimethylsilylethoxymethyl)spiro[indole-3,3'-piperidine]-1'-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2'S)-6-chloro-2'-(3-chlorophenyl)-4'-(5-fluoro-2-methylphenyl)-2-oxo-1-(2-trimethylsilylethoxymethyl)spiro[indole-3,3'-piperidine]-1'-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2'S)-6-chloro-2'-(3-chlorophenyl)-4'-(5-fluoro-2-methylphenyl)-2-oxo-1-(2-trimethylsilylethoxymethyl)spiro[indole-3,3'-piperidine]-1'-yl]ethyl]carbamate is Cc1ccc(F)cc1C1CCN(CCNC(=O)OC(C)(C)C)[C@@H](c2cccc(Cl)c2)C12C(=O)N(COCC[Si](C)(C)C)c1cc(Cl)ccc12.
What is the InChIKey of tert-butyl N-[2-[(2'S)-6-chloro-2'-(3-chlorophenyl)-4'-(5-fluoro-2-methylphenyl)-2-oxo-1-(2-trimethylsilylethoxymethyl)spiro[indole-3,3'-piperidine]-1'-yl]ethyl]carbamate?
The InChIKey is CIRZOXLOPVTQNI-HSCBDOGDSA-N. The full InChI is InChI=1S/C38H48Cl2FN3O4Si/c1-25-11-13-29(41)23-30(25)31-15-17-43(18-16-42-36(46)48-37(2,3)4)34(26-9-8-10-27(39)21-26)38(31)32-14-12-28(40)22-33(32)44(35(38)45)24-47-19-20-49(5,6)7/h8-14,21-23,31,34H,15-20,24H2,1-7H3,(H,42,46)/t31?,34-,38?/m0/s1.
What are the key properties of tert-butyl N-[2-[(2'S)-6-chloro-2'-(3-chlorophenyl)-4'-(5-fluoro-2-methylphenyl)-2-oxo-1-(2-trimethylsilylethoxymethyl)spiro[indole-3,3'-piperidine]-1'-yl]ethyl]carbamate?
tert-butyl N-[2-[(2'S)-6-chloro-2'-(3-chlorophenyl)-4'-(5-fluoro-2-methylphenyl)-2-oxo-1-(2-trimethylsilylethoxymethyl)spiro[indole-3,3'-piperidine]-1'-yl]ethyl]carbamate has a molecular weight of 728.81 g/mol, XLogP of 9.09, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2'S)-6-chloro-2'-(3-chlorophenyl)-4'-(5-fluoro-2-methylphenyl)-2-oxo-1-(2-trimethylsilylethoxymethyl)spiro[indole-3,3'-piperidine]-1'-yl]ethyl]carbamate is sourced from PubChem (CID 59649532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).