methyl 4-(4-chlorophenyl)-4-[4-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]indol-1-yl]hex-2-ynoate

C28H35ClN2O5SSi — CID 70562147

IUPACmethyl 4-(4-chlorophenyl)-4-[4-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]indol-1-yl]hex-2-ynoate
SMILESCCC(C#CC(=O)OC)(c1ccc(Cl)cc1)n1ccc2c(N(COCC[Si](C)(C)C)S(C)(=O)=O)cccc21
InChIInChI=1S/C28H35ClN2O5SSi/c1-7-28(17-15-27(32)35-2,22-11-13-23(29)14-12-22)30-18-16-24-25(30)9-8-10-26(24)31(37(3,33)34)21-36-19-20-38(4,5)6/h8-14,16,18H,7,19-21H2,1-6H3
InChIKeyCOYRUALGGLIEDR-UHFFFAOYSA-N
MW575.20 g/mol
LogP5.70
Rot. Bonds10

About methyl 4-(4-chlorophenyl)-4-[4-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]indol-1-yl]hex-2-ynoate

methyl 4-(4-chlorophenyl)-4-[4-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]indol-1-yl]hex-2-ynoate (PubChem CID 70562147) has the molecular formula C28H35ClN2O5SSi and a molecular weight of 575.20 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)-4-[4-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]indol-1-yl]hex-2-ynoate.

Molecular Properties

Compound Namemethyl 4-(4-chlorophenyl)-4-[4-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]indol-1-yl]hex-2-ynoate
PubChem CID70562147
Molecular FormulaC28H35ClN2O5SSi
Molecular Weight575.20 g/mol
Exact Mass574.17
IUPAC Namemethyl 4-(4-chlorophenyl)-4-[4-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]indol-1-yl]hex-2-ynoate
SMILESCCC(C#CC(=O)OC)(c1ccc(Cl)cc1)n1ccc2c(N(COCC[Si](C)(C)C)S(C)(=O)=O)cccc21
InChIInChI=1S/C28H35ClN2O5SSi/c1-7-28(17-15-27(32)35-2,22-11-13-23(29)14-12-22)30-18-16-24-25(30)9-8-10-26(24)31(37(3,33)34)21-36-19-20-38(4,5)6/h8-14,16,18H,7,19-21H2,1-6H3
InChIKeyCOYRUALGGLIEDR-UHFFFAOYSA-N
XLogP5.70
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.20
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 4-(4-chlorophenyl)-4-[4-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]indol-1-yl]hex-2-ynoate with MolForge

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Related Compounds

4-(4-chlorophenyl)-4-[4-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]indol-1-yl]hex-2-ynoic acid
CID 86705051
methyl 2-(4-chlorophenyl)-2-[4-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]indazol-1-yl]butanoate
CID 70565947
N-[1-[2-(4-chlorophenyl)-1-hydroxypropan-2-yl]indazol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide
CID 123926785
N-[1-[1-(4-chlorophenyl)-1-cyclopropylpropyl]indazol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide
CID 123861726
[[1-[2-(4-chlorophenyl)-1-[(N-hydroxy-C-methylcarbonimidoyl)amino]-1-oxobutan-2-yl]indol-4-yl]-methylamino] sulfite
CID 174803670
2-(4-chlorophenyl)-2-[4-(methanesulfonamido)indol-1-yl]-N-methylbutanamide
CID 76555707
2-(4-chlorophenyl)-2-[4-(methanesulfonamido)indol-1-yl]-N-(2,2,2-trifluoroethyl)butanamide
CID 70560860
N-[1-[1-(4-chlorophenyl)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]propyl]indol-4-yl]methanesulfonamide
CID 122429342
N-[1-[3-(4-chlorophenyl)-1-cyanopentan-3-yl]indol-4-yl]methanesulfonamide
CID 70565041
N-[1-[1-(4-chlorophenyl)-1-(2-ethyltriazol-4-yl)propyl]indol-4-yl]methanesulfonamide
CID 70564342
N-(2-chloro-4-fluoro-3-iodophenyl)-N-(2-trimethylsilylethoxymethyl)pyrrolidine-1-sulfonamide
CID 155656191
methyl 2-[4-(methanesulfonamido)indol-1-yl]-2-methylbutanoate
CID 123274412

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorophenyl)-4-[4-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]indol-1-yl]hex-2-ynoate?
The IUPAC name of methyl 4-(4-chlorophenyl)-4-[4-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]indol-1-yl]hex-2-ynoate (CID 70562147) is methyl 4-(4-chlorophenyl)-4-[4-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]indol-1-yl]hex-2-ynoate.
What is the SMILES notation for methyl 4-(4-chlorophenyl)-4-[4-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]indol-1-yl]hex-2-ynoate?
The canonical SMILES for methyl 4-(4-chlorophenyl)-4-[4-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]indol-1-yl]hex-2-ynoate is CCC(C#CC(=O)OC)(c1ccc(Cl)cc1)n1ccc2c(N(COCC[Si](C)(C)C)S(C)(=O)=O)cccc21.
What is the InChIKey of methyl 4-(4-chlorophenyl)-4-[4-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]indol-1-yl]hex-2-ynoate?
The InChIKey is COYRUALGGLIEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN2O5SSi/c1-7-28(17-15-27(32)35-2,22-11-13-23(29)14-12-22)30-18-16-24-25(30)9-8-10-26(24)31(37(3,33)34)21-36-19-20-38(4,5)6/h8-14,16,18H,7,19-21H2,1-6H3.
What are the key properties of methyl 4-(4-chlorophenyl)-4-[4-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]indol-1-yl]hex-2-ynoate?
methyl 4-(4-chlorophenyl)-4-[4-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]indol-1-yl]hex-2-ynoate has a molecular weight of 575.20 g/mol, XLogP of 5.70, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chlorophenyl)-4-[4-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]indol-1-yl]hex-2-ynoate is sourced from PubChem (CID 70562147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).