methyl 6-(4-acetamido-3-chloro-7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate

C17H13ClFN3O3 — CID 175062569

IUPACmethyl 6-(4-acetamido-3-chloro-7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(-c2cc(NC(C)=O)c3c(Cl)c[nH]c3c2F)n1
InChIInChI=1S/C17H13ClFN3O3/c1-8(23)21-13-6-9(15(19)16-14(13)10(18)7-20-16)11-4-3-5-12(22-11)17(24)25-2/h3-7,20H,1-2H3,(H,21,23)
InChIKeyLMKOXGDRXFIBQZ-UHFFFAOYSA-N
MW361.76 g/mol
LogP3.77
Rot. Bonds3

About methyl 6-(4-acetamido-3-chloro-7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate

methyl 6-(4-acetamido-3-chloro-7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate (PubChem CID 175062569) has the molecular formula C17H13ClFN3O3 and a molecular weight of 361.76 g/mol. Its IUPAC name is methyl 6-(4-acetamido-3-chloro-7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-acetamido-3-chloro-7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate
PubChem CID175062569
Molecular FormulaC17H13ClFN3O3
Molecular Weight361.76 g/mol
Exact Mass361.06
IUPAC Namemethyl 6-(4-acetamido-3-chloro-7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(-c2cc(NC(C)=O)c3c(Cl)c[nH]c3c2F)n1
InChIInChI=1S/C17H13ClFN3O3/c1-8(23)21-13-6-9(15(19)16-14(13)10(18)7-20-16)11-4-3-5-12(22-11)17(24)25-2/h3-7,20H,1-2H3,(H,21,23)
InChIKeyLMKOXGDRXFIBQZ-UHFFFAOYSA-N
XLogP3.77
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.76
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-acetamido-3-chloro-7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate?
The IUPAC name of methyl 6-(4-acetamido-3-chloro-7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate (CID 175062569) is methyl 6-(4-acetamido-3-chloro-7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-(4-acetamido-3-chloro-7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate?
The canonical SMILES for methyl 6-(4-acetamido-3-chloro-7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate is COC(=O)c1cccc(-c2cc(NC(C)=O)c3c(Cl)c[nH]c3c2F)n1.
What is the InChIKey of methyl 6-(4-acetamido-3-chloro-7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate?
The InChIKey is LMKOXGDRXFIBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN3O3/c1-8(23)21-13-6-9(15(19)16-14(13)10(18)7-20-16)11-4-3-5-12(22-11)17(24)25-2/h3-7,20H,1-2H3,(H,21,23).
What are the key properties of methyl 6-(4-acetamido-3-chloro-7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate?
methyl 6-(4-acetamido-3-chloro-7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate has a molecular weight of 361.76 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-acetamido-3-chloro-7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate is sourced from PubChem (CID 175062569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).