4-(4-chlorophenyl)-4-[4-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]indol-1-yl]hex-2-ynoic acid

C27H33ClN2O5SSi — CID 86705051

IUPAC4-(4-chlorophenyl)-4-[4-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]indol-1-yl]hex-2-ynoic acid
SMILESCCC(C#CC(=O)O)(c1ccc(Cl)cc1)n1ccc2c(N(COCC[Si](C)(C)C)S(C)(=O)=O)cccc21
InChIInChI=1S/C27H33ClN2O5SSi/c1-6-27(16-14-26(31)32,21-10-12-22(28)13-11-21)29-17-15-23-24(29)8-7-9-25(23)30(36(2,33)34)20-35-18-19-37(3,4)5/h7-13,15,17H,6,18-20H2,1-5H3,(H,31,32)
InChIKeyBIIQNVGTJNOPOM-UHFFFAOYSA-N
MW561.18 g/mol
LogP5.61
Rot. Bonds10

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

4-(4-chlorophenyl)-4-[4-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]indol-1-yl]hex-2-ynoic acid (PubChem CID 86705051) has the molecular formula C27H33ClN2O5SSi and a molecular weight of 561.18 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-4-[4-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]indol-1-yl]hex-2-ynoic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-4-[4-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]indol-1-yl]hex-2-ynoic acid
PubChem CID86705051
Molecular FormulaC27H33ClN2O5SSi
Molecular Weight561.18 g/mol
Exact Mass560.16
IUPAC Name4-(4-chlorophenyl)-4-[4-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]indol-1-yl]hex-2-ynoic acid
SMILESCCC(C#CC(=O)O)(c1ccc(Cl)cc1)n1ccc2c(N(COCC[Si](C)(C)C)S(C)(=O)=O)cccc21
InChIInChI=1S/C27H33ClN2O5SSi/c1-6-27(16-14-26(31)32,21-10-12-22(28)13-11-21)29-17-15-23-24(29)8-7-9-25(23)30(36(2,33)34)20-35-18-19-37(3,4)5/h7-13,15,17H,6,18-20H2,1-5H3,(H,31,32)
InChIKeyBIIQNVGTJNOPOM-UHFFFAOYSA-N
XLogP5.61
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.18
LogP ≤ 55.61
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(4-chlorophenyl)-4-[4-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]indol-1-yl]hex-2-ynoate
CID 70562147
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
2-(4-chlorophenyl)-2-[4-(methanesulfonamido)indol-1-yl]-N-methylbutanamide
CID 76555707
[[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-(2,2,2-trifluoroethyl)butanamide
CID 70560860
2-(2,3-dichloro-N-methylsulfonylanilino)-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide
CID 137143636
N-[1-[1-(4-chlorophenyl)-1-(2-ethyltriazol-4-yl)propyl]indol-4-yl]methanesulfonamide
CID 70564342
N-[1-[1-(4-chlorophenyl)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]propyl]indol-4-yl]methanesulfonamide
CID 122429342
N-[(4-chlorophenyl)methyl]-3-(N-methylsulfonylanilino)propanamide
CID 113141459
N-[(4-chlorophenyl)methyl]-3-(2-cyano-N-methylsulfonylanilino)propanamide
CID 113146730

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-4-[4-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]indol-1-yl]hex-2-ynoic acid?
The IUPAC name of 4-(4-chlorophenyl)-4-[4-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]indol-1-yl]hex-2-ynoic acid (CID 86705051) is 4-(4-chlorophenyl)-4-[4-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]indol-1-yl]hex-2-ynoic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-4-[4-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]indol-1-yl]hex-2-ynoic acid?
The canonical SMILES for 4-(4-chlorophenyl)-4-[4-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]indol-1-yl]hex-2-ynoic acid is CCC(C#CC(=O)O)(c1ccc(Cl)cc1)n1ccc2c(N(COCC[Si](C)(C)C)S(C)(=O)=O)cccc21.
What is the InChIKey of 4-(4-chlorophenyl)-4-[4-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]indol-1-yl]hex-2-ynoic acid?
The InChIKey is BIIQNVGTJNOPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN2O5SSi/c1-6-27(16-14-26(31)32,21-10-12-22(28)13-11-21)29-17-15-23-24(29)8-7-9-25(23)30(36(2,33)34)20-35-18-19-37(3,4)5/h7-13,15,17H,6,18-20H2,1-5H3,(H,31,32).
What are the key properties of 4-(4-chlorophenyl)-4-[4-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]indol-1-yl]hex-2-ynoic acid?
4-(4-chlorophenyl)-4-[4-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]indol-1-yl]hex-2-ynoic acid has a molecular weight of 561.18 g/mol, XLogP of 5.61, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-4-[4-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]indol-1-yl]hex-2-ynoic acid is sourced from PubChem (CID 86705051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).