methyl 6-chloro-7-fluoro-4-(1-methylpyrrolidin-3-yl)-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylate

C21H30ClFN2O3Si — CID 176811431

IUPACmethyl 6-chloro-7-fluoro-4-(1-methylpyrrolidin-3-yl)-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylate
SMILESCOC(=O)c1cc2c(C3CCN(C)C3)cc(Cl)c(F)c2n1COCC[Si](C)(C)C
InChIInChI=1S/C21H30ClFN2O3Si/c1-24-7-6-14(12-24)15-10-17(22)19(23)20-16(15)11-18(21(26)27-2)25(20)13-28-8-9-29(3,4)5/h10-11,14H,6-9,12-13H2,1-5H3
InChIKeyMWUGQGPDHYBZAL-UHFFFAOYSA-N
MW441.02 g/mol
LogP4.95
Rot. Bonds7

About methyl 6-chloro-7-fluoro-4-(1-methylpyrrolidin-3-yl)-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylate

methyl 6-chloro-7-fluoro-4-(1-methylpyrrolidin-3-yl)-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylate (PubChem CID 176811431) has the molecular formula C21H30ClFN2O3Si and a molecular weight of 441.02 g/mol. Its IUPAC name is methyl 6-chloro-7-fluoro-4-(1-methylpyrrolidin-3-yl)-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-7-fluoro-4-(1-methylpyrrolidin-3-yl)-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylate
PubChem CID176811431
Molecular FormulaC21H30ClFN2O3Si
Molecular Weight441.02 g/mol
Exact Mass440.17
IUPAC Namemethyl 6-chloro-7-fluoro-4-(1-methylpyrrolidin-3-yl)-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylate
SMILESCOC(=O)c1cc2c(C3CCN(C)C3)cc(Cl)c(F)c2n1COCC[Si](C)(C)C
InChIInChI=1S/C21H30ClFN2O3Si/c1-24-7-6-14(12-24)15-10-17(22)19(23)20-16(15)11-18(21(26)27-2)25(20)13-28-8-9-29(3,4)5/h10-11,14H,6-9,12-13H2,1-5H3
InChIKeyMWUGQGPDHYBZAL-UHFFFAOYSA-N
XLogP4.95
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.02
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', '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 methyl 6-chloro-7-fluoro-4-(1-methylpyrrolidin-3-yl)-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylate?
The IUPAC name of methyl 6-chloro-7-fluoro-4-(1-methylpyrrolidin-3-yl)-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylate (CID 176811431) is methyl 6-chloro-7-fluoro-4-(1-methylpyrrolidin-3-yl)-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylate.
What is the SMILES notation for methyl 6-chloro-7-fluoro-4-(1-methylpyrrolidin-3-yl)-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylate?
The canonical SMILES for methyl 6-chloro-7-fluoro-4-(1-methylpyrrolidin-3-yl)-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylate is COC(=O)c1cc2c(C3CCN(C)C3)cc(Cl)c(F)c2n1COCC[Si](C)(C)C.
What is the InChIKey of methyl 6-chloro-7-fluoro-4-(1-methylpyrrolidin-3-yl)-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylate?
The InChIKey is MWUGQGPDHYBZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClFN2O3Si/c1-24-7-6-14(12-24)15-10-17(22)19(23)20-16(15)11-18(21(26)27-2)25(20)13-28-8-9-29(3,4)5/h10-11,14H,6-9,12-13H2,1-5H3.
What are the key properties of methyl 6-chloro-7-fluoro-4-(1-methylpyrrolidin-3-yl)-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylate?
methyl 6-chloro-7-fluoro-4-(1-methylpyrrolidin-3-yl)-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylate has a molecular weight of 441.02 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-7-fluoro-4-(1-methylpyrrolidin-3-yl)-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylate is sourced from PubChem (CID 176811431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).