[2-[9-bromo-7-chloro-6-fluoro-5-(2-trimethylsilylethoxymethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-oxoethyl] acetate

C21H27BrClFN2O4Si — CID 156686597

IUPAC[2-[9-bromo-7-chloro-6-fluoro-5-(2-trimethylsilylethoxymethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)N1CCc2c(c3c(Br)cc(Cl)c(F)c3n2COCC[Si](C)(C)C)C1
InChIInChI=1S/C21H27BrClFN2O4Si/c1-13(27)30-11-18(28)25-6-5-17-14(10-25)19-15(22)9-16(23)20(24)21(19)26(17)12-29-7-8-31(2,3)4/h9H,5-8,10-12H2,1-4H3
InChIKeyVMFQRBNHNCALIM-UHFFFAOYSA-N
MW533.90 g/mol
LogP4.96
Rot. Bonds7

About [2-[9-bromo-7-chloro-6-fluoro-5-(2-trimethylsilylethoxymethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-oxoethyl] acetate

[2-[9-bromo-7-chloro-6-fluoro-5-(2-trimethylsilylethoxymethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-oxoethyl] acetate (PubChem CID 156686597) has the molecular formula C21H27BrClFN2O4Si and a molecular weight of 533.90 g/mol. Its IUPAC name is [2-[9-bromo-7-chloro-6-fluoro-5-(2-trimethylsilylethoxymethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[9-bromo-7-chloro-6-fluoro-5-(2-trimethylsilylethoxymethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-oxoethyl] acetate
PubChem CID156686597
Molecular FormulaC21H27BrClFN2O4Si
Molecular Weight533.90 g/mol
Exact Mass532.06
IUPAC Name[2-[9-bromo-7-chloro-6-fluoro-5-(2-trimethylsilylethoxymethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)N1CCc2c(c3c(Br)cc(Cl)c(F)c3n2COCC[Si](C)(C)C)C1
InChIInChI=1S/C21H27BrClFN2O4Si/c1-13(27)30-11-18(28)25-6-5-17-14(10-25)19-15(22)9-16(23)20(24)21(19)26(17)12-29-7-8-31(2,3)4/h9H,5-8,10-12H2,1-4H3
InChIKeyVMFQRBNHNCALIM-UHFFFAOYSA-N
XLogP4.96
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.90
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[9-bromo-7-chloro-6-fluoro-5-(2-trimethylsilylethoxymethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[9-bromo-7-chloro-6-fluoro-5-(2-trimethylsilylethoxymethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-oxoethyl] acetate (CID 156686597) is [2-[9-bromo-7-chloro-6-fluoro-5-(2-trimethylsilylethoxymethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[9-bromo-7-chloro-6-fluoro-5-(2-trimethylsilylethoxymethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[9-bromo-7-chloro-6-fluoro-5-(2-trimethylsilylethoxymethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)N1CCc2c(c3c(Br)cc(Cl)c(F)c3n2COCC[Si](C)(C)C)C1.
What is the InChIKey of [2-[9-bromo-7-chloro-6-fluoro-5-(2-trimethylsilylethoxymethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-oxoethyl] acetate?
The InChIKey is VMFQRBNHNCALIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrClFN2O4Si/c1-13(27)30-11-18(28)25-6-5-17-14(10-25)19-15(22)9-16(23)20(24)21(19)26(17)12-29-7-8-31(2,3)4/h9H,5-8,10-12H2,1-4H3.
What are the key properties of [2-[9-bromo-7-chloro-6-fluoro-5-(2-trimethylsilylethoxymethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-oxoethyl] acetate?
[2-[9-bromo-7-chloro-6-fluoro-5-(2-trimethylsilylethoxymethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-oxoethyl] acetate has a molecular weight of 533.90 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[9-bromo-7-chloro-6-fluoro-5-(2-trimethylsilylethoxymethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 156686597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).