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

C16H15BrClFN2O3 — CID 176755364

IUPAC[2-(9-bromo-7-chloro-6-fluoro-5-methyl-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)c3n2C)C1
InChIInChI=1S/C16H15BrClFN2O3/c1-8(22)24-7-13(23)21-4-3-12-9(6-21)14-10(17)5-11(18)15(19)16(14)20(12)2/h5H,3-4,6-7H2,1-2H3
InChIKeyUJJBXOYUQCWVRB-UHFFFAOYSA-N
MW417.66 g/mol
LogP3.18
Rot. Bonds2

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

[2-(9-bromo-7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-oxoethyl] acetate (PubChem CID 176755364) has the molecular formula C16H15BrClFN2O3 and a molecular weight of 417.66 g/mol. Its IUPAC name is [2-(9-bromo-7-chloro-6-fluoro-5-methyl-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-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-oxoethyl] acetate
PubChem CID176755364
Molecular FormulaC16H15BrClFN2O3
Molecular Weight417.66 g/mol
Exact Mass415.99
IUPAC Name[2-(9-bromo-7-chloro-6-fluoro-5-methyl-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)c3n2C)C1
InChIInChI=1S/C16H15BrClFN2O3/c1-8(22)24-7-13(23)21-4-3-12-9(6-21)14-10(17)5-11(18)15(19)16(14)20(12)2/h5H,3-4,6-7H2,1-2H3
InChIKeyUJJBXOYUQCWVRB-UHFFFAOYSA-N
XLogP3.18
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.66
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(9-bromo-7-chloro-6-fluoro-5-methyl-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-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-oxoethyl] acetate (CID 176755364) is [2-(9-bromo-7-chloro-6-fluoro-5-methyl-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-methyl-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-methyl-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)c3n2C)C1.
What is the InChIKey of [2-(9-bromo-7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-oxoethyl] acetate?
The InChIKey is UJJBXOYUQCWVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClFN2O3/c1-8(22)24-7-13(23)21-4-3-12-9(6-21)14-10(17)5-11(18)15(19)16(14)20(12)2/h5H,3-4,6-7H2,1-2H3.
What are the key properties of [2-(9-bromo-7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-oxoethyl] acetate?
[2-(9-bromo-7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-oxoethyl] acetate has a molecular weight of 417.66 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(9-bromo-7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-oxoethyl] acetate is sourced from PubChem (CID 176755364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).