N-[[4-[3-[4-[tert-butyl(dimethyl)silyl]oxybutylamino]-3-oxoprop-1-ynyl]-2,6-difluorophenyl]methyl]-1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carboxamide

C38H43ClF3N3O4Si — CID 174087402

IUPACN-[[4-[3-[4-[tert-butyl(dimethyl)silyl]oxybutylamino]-3-oxoprop-1-ynyl]-2,6-difluorophenyl]methyl]-1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carboxamide
SMILESCC1(C)C(=O)N(Cc2c(F)cccc2Cl)c2cc(C(=O)NCc3c(F)cc(C#CC(=O)NCCCCO[Si](C)(C)C(C)(C)C)cc3F)ccc21
InChIInChI=1S/C38H43ClF3N3O4Si/c1-37(2,3)50(6,7)49-18-9-8-17-43-34(46)16-13-24-19-31(41)26(32(42)20-24)22-44-35(47)25-14-15-28-33(21-25)45(36(48)38(28,4)5)23-27-29(39)11-10-12-30(27)40/h10-12,14-15,19-21H,8-9,17-18,22-23H2,1-7H3,(H,43,46)(H,44,47)
InChIKeyWJTYCVVVVXXBED-UHFFFAOYSA-N
MW726.31 g/mol
LogP7.78
Rot. Bonds11

About N-[[4-[3-[4-[tert-butyl(dimethyl)silyl]oxybutylamino]-3-oxoprop-1-ynyl]-2,6-difluorophenyl]methyl]-1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carboxamide

N-[[4-[3-[4-[tert-butyl(dimethyl)silyl]oxybutylamino]-3-oxoprop-1-ynyl]-2,6-difluorophenyl]methyl]-1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carboxamide (PubChem CID 174087402) has the molecular formula C38H43ClF3N3O4Si and a molecular weight of 726.31 g/mol. Its IUPAC name is N-[[4-[3-[4-[tert-butyl(dimethyl)silyl]oxybutylamino]-3-oxoprop-1-ynyl]-2,6-difluorophenyl]methyl]-1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carboxamide.

Molecular Properties

Compound NameN-[[4-[3-[4-[tert-butyl(dimethyl)silyl]oxybutylamino]-3-oxoprop-1-ynyl]-2,6-difluorophenyl]methyl]-1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carboxamide
PubChem CID174087402
Molecular FormulaC38H43ClF3N3O4Si
Molecular Weight726.31 g/mol
Exact Mass725.27
IUPAC NameN-[[4-[3-[4-[tert-butyl(dimethyl)silyl]oxybutylamino]-3-oxoprop-1-ynyl]-2,6-difluorophenyl]methyl]-1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carboxamide
SMILESCC1(C)C(=O)N(Cc2c(F)cccc2Cl)c2cc(C(=O)NCc3c(F)cc(C#CC(=O)NCCCCO[Si](C)(C)C(C)(C)C)cc3F)ccc21
InChIInChI=1S/C38H43ClF3N3O4Si/c1-37(2,3)50(6,7)49-18-9-8-17-43-34(46)16-13-24-19-31(41)26(32(42)20-24)22-44-35(47)25-14-15-28-33(21-25)45(36(48)38(28,4)5)23-27-29(39)11-10-12-30(27)40/h10-12,14-15,19-21H,8-9,17-18,22-23H2,1-7H3,(H,43,46)(H,44,47)
InChIKeyWJTYCVVVVXXBED-UHFFFAOYSA-N
XLogP7.78
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.31
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[4-[3-[4-[tert-butyl(dimethyl)silyl]oxybutylamino]-3-oxoprop-1-ynyl]-2,6-difluorophenyl]methyl]-1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-[4-[tert-butyl(dimethyl)silyl]oxybutylamino]-3-oxoprop-1-ynyl]-2,6-difluorophenyl]methyl]-1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carboxamide?
The IUPAC name of N-[[4-[3-[4-[tert-butyl(dimethyl)silyl]oxybutylamino]-3-oxoprop-1-ynyl]-2,6-difluorophenyl]methyl]-1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carboxamide (CID 174087402) is N-[[4-[3-[4-[tert-butyl(dimethyl)silyl]oxybutylamino]-3-oxoprop-1-ynyl]-2,6-difluorophenyl]methyl]-1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carboxamide.
What is the SMILES notation for N-[[4-[3-[4-[tert-butyl(dimethyl)silyl]oxybutylamino]-3-oxoprop-1-ynyl]-2,6-difluorophenyl]methyl]-1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carboxamide?
The canonical SMILES for N-[[4-[3-[4-[tert-butyl(dimethyl)silyl]oxybutylamino]-3-oxoprop-1-ynyl]-2,6-difluorophenyl]methyl]-1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carboxamide is CC1(C)C(=O)N(Cc2c(F)cccc2Cl)c2cc(C(=O)NCc3c(F)cc(C#CC(=O)NCCCCO[Si](C)(C)C(C)(C)C)cc3F)ccc21.
What is the InChIKey of N-[[4-[3-[4-[tert-butyl(dimethyl)silyl]oxybutylamino]-3-oxoprop-1-ynyl]-2,6-difluorophenyl]methyl]-1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carboxamide?
The InChIKey is WJTYCVVVVXXBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43ClF3N3O4Si/c1-37(2,3)50(6,7)49-18-9-8-17-43-34(46)16-13-24-19-31(41)26(32(42)20-24)22-44-35(47)25-14-15-28-33(21-25)45(36(48)38(28,4)5)23-27-29(39)11-10-12-30(27)40/h10-12,14-15,19-21H,8-9,17-18,22-23H2,1-7H3,(H,43,46)(H,44,47).
What are the key properties of N-[[4-[3-[4-[tert-butyl(dimethyl)silyl]oxybutylamino]-3-oxoprop-1-ynyl]-2,6-difluorophenyl]methyl]-1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carboxamide?
N-[[4-[3-[4-[tert-butyl(dimethyl)silyl]oxybutylamino]-3-oxoprop-1-ynyl]-2,6-difluorophenyl]methyl]-1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carboxamide has a molecular weight of 726.31 g/mol, XLogP of 7.78, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-[4-[tert-butyl(dimethyl)silyl]oxybutylamino]-3-oxoprop-1-ynyl]-2,6-difluorophenyl]methyl]-1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carboxamide is sourced from PubChem (CID 174087402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).