N-[2-chloro-5-[(1R)-2-[2-[(2,3-dimethyl-1H-indol-6-yl)oxy]ethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide

C27H40ClN3O4SSi — CID 69348614

IUPACN-[2-chloro-5-[(1R)-2-[2-[(2,3-dimethyl-1H-indol-6-yl)oxy]ethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide
SMILESCC[Si](CC)(CC)O[C@@H](CNCCOc1ccc2c(C)c(C)[nH]c2c1)c1ccc(Cl)c(NS(C)(=O)=O)c1
InChIInChI=1S/C27H40ClN3O4SSi/c1-7-37(8-2,9-3)35-27(21-10-13-24(28)26(16-21)31-36(6,32)33)18-29-14-15-34-22-11-12-23-19(4)20(5)30-25(23)17-22/h10-13,16-17,27,29-31H,7-9,14-15,18H2,1-6H3/t27-/m0/s1
InChIKeyVAJAFWDNEVKHTH-MHZLTWQESA-N
MW566.24 g/mol
LogP6.54
Rot. Bonds14

About N-[2-chloro-5-[(1R)-2-[2-[(2,3-dimethyl-1H-indol-6-yl)oxy]ethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide

N-[2-chloro-5-[(1R)-2-[2-[(2,3-dimethyl-1H-indol-6-yl)oxy]ethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide (PubChem CID 69348614) has the molecular formula C27H40ClN3O4SSi and a molecular weight of 566.24 g/mol. Its IUPAC name is N-[2-chloro-5-[(1R)-2-[2-[(2,3-dimethyl-1H-indol-6-yl)oxy]ethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-[(1R)-2-[2-[(2,3-dimethyl-1H-indol-6-yl)oxy]ethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide
PubChem CID69348614
Molecular FormulaC27H40ClN3O4SSi
Molecular Weight566.24 g/mol
Exact Mass565.22
IUPAC NameN-[2-chloro-5-[(1R)-2-[2-[(2,3-dimethyl-1H-indol-6-yl)oxy]ethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide
SMILESCC[Si](CC)(CC)O[C@@H](CNCCOc1ccc2c(C)c(C)[nH]c2c1)c1ccc(Cl)c(NS(C)(=O)=O)c1
InChIInChI=1S/C27H40ClN3O4SSi/c1-7-37(8-2,9-3)35-27(21-10-13-24(28)26(16-21)31-36(6,32)33)18-29-14-15-34-22-11-12-23-19(4)20(5)30-25(23)17-22/h10-13,16-17,27,29-31H,7-9,14-15,18H2,1-6H3/t27-/m0/s1
InChIKeyVAJAFWDNEVKHTH-MHZLTWQESA-N
XLogP6.54
TPSA92.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.24
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'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 N-[2-chloro-5-[(1R)-2-[2-[(2,3-dimethyl-1H-indol-6-yl)oxy]ethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-chloro-5-[(1R)-2-[2-[(2,3-dimethyl-1H-indol-6-yl)oxy]ethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide (CID 69348614) is N-[2-chloro-5-[(1R)-2-[2-[(2,3-dimethyl-1H-indol-6-yl)oxy]ethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-chloro-5-[(1R)-2-[2-[(2,3-dimethyl-1H-indol-6-yl)oxy]ethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-chloro-5-[(1R)-2-[2-[(2,3-dimethyl-1H-indol-6-yl)oxy]ethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide is CC[Si](CC)(CC)O[C@@H](CNCCOc1ccc2c(C)c(C)[nH]c2c1)c1ccc(Cl)c(NS(C)(=O)=O)c1.
What is the InChIKey of N-[2-chloro-5-[(1R)-2-[2-[(2,3-dimethyl-1H-indol-6-yl)oxy]ethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide?
The InChIKey is VAJAFWDNEVKHTH-MHZLTWQESA-N. The full InChI is InChI=1S/C27H40ClN3O4SSi/c1-7-37(8-2,9-3)35-27(21-10-13-24(28)26(16-21)31-36(6,32)33)18-29-14-15-34-22-11-12-23-19(4)20(5)30-25(23)17-22/h10-13,16-17,27,29-31H,7-9,14-15,18H2,1-6H3/t27-/m0/s1.
What are the key properties of N-[2-chloro-5-[(1R)-2-[2-[(2,3-dimethyl-1H-indol-6-yl)oxy]ethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide?
N-[2-chloro-5-[(1R)-2-[2-[(2,3-dimethyl-1H-indol-6-yl)oxy]ethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide has a molecular weight of 566.24 g/mol, XLogP of 6.54, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[(1R)-2-[2-[(2,3-dimethyl-1H-indol-6-yl)oxy]ethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 69348614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).