3-(1-ethylsulfonylpiperidin-4-yl)-5-(4-methoxyphenoxy)-1-(2-trimethylsilylethoxymethyl)indole-7-carbonitrile

C29H39N3O5SSi — CID 59830817

IUPAC3-(1-ethylsulfonylpiperidin-4-yl)-5-(4-methoxyphenoxy)-1-(2-trimethylsilylethoxymethyl)indole-7-carbonitrile
SMILESCCS(=O)(=O)N1CCC(c2cn(COCC[Si](C)(C)C)c3c(C#N)cc(Oc4ccc(OC)cc4)cc23)CC1
InChIInChI=1S/C29H39N3O5SSi/c1-6-38(33,34)32-13-11-22(12-14-32)28-20-31(21-36-15-16-39(3,4)5)29-23(19-30)17-26(18-27(28)29)37-25-9-7-24(35-2)8-10-25/h7-10,17-18,20,22H,6,11-16,21H2,1-5H3
InChIKeySEZBKEBXRSJEOL-UHFFFAOYSA-N
MW569.80 g/mol
LogP6.16
Rot. Bonds11

About 3-(1-ethylsulfonylpiperidin-4-yl)-5-(4-methoxyphenoxy)-1-(2-trimethylsilylethoxymethyl)indole-7-carbonitrile

3-(1-ethylsulfonylpiperidin-4-yl)-5-(4-methoxyphenoxy)-1-(2-trimethylsilylethoxymethyl)indole-7-carbonitrile (PubChem CID 59830817) has the molecular formula C29H39N3O5SSi and a molecular weight of 569.80 g/mol. Its IUPAC name is 3-(1-ethylsulfonylpiperidin-4-yl)-5-(4-methoxyphenoxy)-1-(2-trimethylsilylethoxymethyl)indole-7-carbonitrile.

Molecular Properties

Compound Name3-(1-ethylsulfonylpiperidin-4-yl)-5-(4-methoxyphenoxy)-1-(2-trimethylsilylethoxymethyl)indole-7-carbonitrile
PubChem CID59830817
Molecular FormulaC29H39N3O5SSi
Molecular Weight569.80 g/mol
Exact Mass569.24
IUPAC Name3-(1-ethylsulfonylpiperidin-4-yl)-5-(4-methoxyphenoxy)-1-(2-trimethylsilylethoxymethyl)indole-7-carbonitrile
SMILESCCS(=O)(=O)N1CCC(c2cn(COCC[Si](C)(C)C)c3c(C#N)cc(Oc4ccc(OC)cc4)cc23)CC1
InChIInChI=1S/C29H39N3O5SSi/c1-6-38(33,34)32-13-11-22(12-14-32)28-20-31(21-36-15-16-39(3,4)5)29-23(19-30)17-26(18-27(28)29)37-25-9-7-24(35-2)8-10-25/h7-10,17-18,20,22H,6,11-16,21H2,1-5H3
InChIKeySEZBKEBXRSJEOL-UHFFFAOYSA-N
XLogP6.16
TPSA93.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.80
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-cyclopropyl-6-[(1,4-dimethylpyrazol-3-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 140943320
2-[(4-cyclopropyl-2,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl)methoxy]ethyl-trimethylsilane
CID 176724184
2-[(4-cyclopropyl-7-methoxypyrrolo[2,3-c]pyridin-1-yl)methoxy]ethyl-trimethylsilane
CID 172608788
N-[5-(6-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-8-oxo-7-(2-trimethylsilylethoxymethyl)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
CID 178122048
2-[6-bromo-9-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile
CID 87287642
tert-butyl (2R,3R)-3-[5-cyano-3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate
CID 177243048
4-[(2S)-2-[5-chloro-3-(cyclopropylmethyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 123503359
ethyl 4-[1-(2-ethoxyethyl)-5-methoxyindol-3-yl]piperidine-1-carboxylate
CID 11268835
4-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzonitrile
CID 101395267
2-chloro-4-(oxan-4-yloxy)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 142416302
6-chloro-4-ethoxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 142436040
2-(4-methoxyphenyl)-5-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-1,3,4-oxadiazole
CID 51137795

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethylsulfonylpiperidin-4-yl)-5-(4-methoxyphenoxy)-1-(2-trimethylsilylethoxymethyl)indole-7-carbonitrile?
The IUPAC name of 3-(1-ethylsulfonylpiperidin-4-yl)-5-(4-methoxyphenoxy)-1-(2-trimethylsilylethoxymethyl)indole-7-carbonitrile (CID 59830817) is 3-(1-ethylsulfonylpiperidin-4-yl)-5-(4-methoxyphenoxy)-1-(2-trimethylsilylethoxymethyl)indole-7-carbonitrile.
What is the SMILES notation for 3-(1-ethylsulfonylpiperidin-4-yl)-5-(4-methoxyphenoxy)-1-(2-trimethylsilylethoxymethyl)indole-7-carbonitrile?
The canonical SMILES for 3-(1-ethylsulfonylpiperidin-4-yl)-5-(4-methoxyphenoxy)-1-(2-trimethylsilylethoxymethyl)indole-7-carbonitrile is CCS(=O)(=O)N1CCC(c2cn(COCC[Si](C)(C)C)c3c(C#N)cc(Oc4ccc(OC)cc4)cc23)CC1.
What is the InChIKey of 3-(1-ethylsulfonylpiperidin-4-yl)-5-(4-methoxyphenoxy)-1-(2-trimethylsilylethoxymethyl)indole-7-carbonitrile?
The InChIKey is SEZBKEBXRSJEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O5SSi/c1-6-38(33,34)32-13-11-22(12-14-32)28-20-31(21-36-15-16-39(3,4)5)29-23(19-30)17-26(18-27(28)29)37-25-9-7-24(35-2)8-10-25/h7-10,17-18,20,22H,6,11-16,21H2,1-5H3.
What are the key properties of 3-(1-ethylsulfonylpiperidin-4-yl)-5-(4-methoxyphenoxy)-1-(2-trimethylsilylethoxymethyl)indole-7-carbonitrile?
3-(1-ethylsulfonylpiperidin-4-yl)-5-(4-methoxyphenoxy)-1-(2-trimethylsilylethoxymethyl)indole-7-carbonitrile has a molecular weight of 569.80 g/mol, XLogP of 6.16, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethylsulfonylpiperidin-4-yl)-5-(4-methoxyphenoxy)-1-(2-trimethylsilylethoxymethyl)indole-7-carbonitrile is sourced from PubChem (CID 59830817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).