3-chloro-2-propoxy-3-[1-(2-trimethylsilylethoxymethyl)indol-5-yl]propanoic acid

C20H30ClNO4Si — CID 22485693

IUPAC3-chloro-2-propoxy-3-[1-(2-trimethylsilylethoxymethyl)indol-5-yl]propanoic acid
SMILESCCCOC(C(=O)O)C(Cl)c1ccc2c(ccn2COCC[Si](C)(C)C)c1
InChIInChI=1S/C20H30ClNO4Si/c1-5-10-26-19(20(23)24)18(21)16-6-7-17-15(13-16)8-9-22(17)14-25-11-12-27(2,3)4/h6-9,13,18-19H,5,10-12,14H2,1-4H3,(H,23,24)
InChIKeyYXKSRUAQFSLNFX-UHFFFAOYSA-N
MW412.00 g/mol
LogP5.11
Rot. Bonds11

About 3-chloro-2-propoxy-3-[1-(2-trimethylsilylethoxymethyl)indol-5-yl]propanoic acid

3-chloro-2-propoxy-3-[1-(2-trimethylsilylethoxymethyl)indol-5-yl]propanoic acid (PubChem CID 22485693) has the molecular formula C20H30ClNO4Si and a molecular weight of 412.00 g/mol. Its IUPAC name is 3-chloro-2-propoxy-3-[1-(2-trimethylsilylethoxymethyl)indol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-chloro-2-propoxy-3-[1-(2-trimethylsilylethoxymethyl)indol-5-yl]propanoic acid
PubChem CID22485693
Molecular FormulaC20H30ClNO4Si
Molecular Weight412.00 g/mol
Exact Mass411.16
IUPAC Name3-chloro-2-propoxy-3-[1-(2-trimethylsilylethoxymethyl)indol-5-yl]propanoic acid
SMILESCCCOC(C(=O)O)C(Cl)c1ccc2c(ccn2COCC[Si](C)(C)C)c1
InChIInChI=1S/C20H30ClNO4Si/c1-5-10-26-19(20(23)24)18(21)16-6-7-17-15(13-16)8-9-22(17)14-25-11-12-27(2,3)4/h6-9,13,18-19H,5,10-12,14H2,1-4H3,(H,23,24)
InChIKeyYXKSRUAQFSLNFX-UHFFFAOYSA-N
XLogP5.11
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.00
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(3-methoxypropyl)indol-1-yl]methoxy]ethyl-trimethylsilane
CID 174503664
1-(2-trimethylsilylethoxymethyl)imidazole-2,4-dicarboxylic acid
CID 159721123
4-methyl-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylic acid
CID 142729257
2-[[5-[2-(difluoromethoxy)-6-fluorophenyl]indol-1-yl]methoxy]ethyl-trimethylsilane
CID 175349192
4-bromo-5-deuterio-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylic acid
CID 89459246
4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide
CID 140827014
2-chloro-3-(5-ethoxyindol-1-yl)propanoic acid
CID 113398041
5-propan-2-yloxy-1-(2-propoxyethyl)indole
CID 106458095
1-[5-methoxy-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]propan-1-one
CID 22477777
1-[5-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]ethanone
CID 22477945
2-[(4-bromo-6-chloroindol-1-yl)methoxy]ethyl-trimethylsilane
CID 140807311
2-[1-(2-trimethylsilylethoxymethyl)indol-3-yl]acetic acid
CID 22170985

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-propoxy-3-[1-(2-trimethylsilylethoxymethyl)indol-5-yl]propanoic acid?
The IUPAC name of 3-chloro-2-propoxy-3-[1-(2-trimethylsilylethoxymethyl)indol-5-yl]propanoic acid (CID 22485693) is 3-chloro-2-propoxy-3-[1-(2-trimethylsilylethoxymethyl)indol-5-yl]propanoic acid.
What is the SMILES notation for 3-chloro-2-propoxy-3-[1-(2-trimethylsilylethoxymethyl)indol-5-yl]propanoic acid?
The canonical SMILES for 3-chloro-2-propoxy-3-[1-(2-trimethylsilylethoxymethyl)indol-5-yl]propanoic acid is CCCOC(C(=O)O)C(Cl)c1ccc2c(ccn2COCC[Si](C)(C)C)c1.
What is the InChIKey of 3-chloro-2-propoxy-3-[1-(2-trimethylsilylethoxymethyl)indol-5-yl]propanoic acid?
The InChIKey is YXKSRUAQFSLNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClNO4Si/c1-5-10-26-19(20(23)24)18(21)16-6-7-17-15(13-16)8-9-22(17)14-25-11-12-27(2,3)4/h6-9,13,18-19H,5,10-12,14H2,1-4H3,(H,23,24).
What are the key properties of 3-chloro-2-propoxy-3-[1-(2-trimethylsilylethoxymethyl)indol-5-yl]propanoic acid?
3-chloro-2-propoxy-3-[1-(2-trimethylsilylethoxymethyl)indol-5-yl]propanoic acid has a molecular weight of 412.00 g/mol, XLogP of 5.11, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-propoxy-3-[1-(2-trimethylsilylethoxymethyl)indol-5-yl]propanoic acid is sourced from PubChem (CID 22485693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).