tert-butyl 2-ethynyl-5-methoxypyrrolo[2,3-c]pyridine-1-carboxylate

C15H16N2O3 — CID 170434557

IUPACtert-butyl 2-ethynyl-5-methoxypyrrolo[2,3-c]pyridine-1-carboxylate
SMILESC#Cc1cc2cc(OC)ncc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C15H16N2O3/c1-6-11-7-10-8-13(19-5)16-9-12(10)17(11)14(18)20-15(2,3)4/h1,7-9H,2-5H3
InChIKeyHJBUEAZMSUNAAI-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.81
Rot. Bonds1

About tert-butyl 2-ethynyl-5-methoxypyrrolo[2,3-c]pyridine-1-carboxylate

tert-butyl 2-ethynyl-5-methoxypyrrolo[2,3-c]pyridine-1-carboxylate (PubChem CID 170434557) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is tert-butyl 2-ethynyl-5-methoxypyrrolo[2,3-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-ethynyl-5-methoxypyrrolo[2,3-c]pyridine-1-carboxylate
PubChem CID170434557
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Nametert-butyl 2-ethynyl-5-methoxypyrrolo[2,3-c]pyridine-1-carboxylate
SMILESC#Cc1cc2cc(OC)ncc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C15H16N2O3/c1-6-11-7-10-8-13(19-5)16-9-12(10)17(11)14(18)20-15(2,3)4/h1,7-9H,2-5H3
InChIKeyHJBUEAZMSUNAAI-UHFFFAOYSA-N
XLogP2.81
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 5-cyano-2-methylpyrrolo[2,3-c]pyridine-1-carboxylate
CID 163854248
tert-butyl 5-methoxy-2-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]indole-1-carboxylate
CID 24807321
methyl 5-methoxy-1-methylpyrrolo[2,3-c]pyridine-2-carboxylate
CID 67366332
5-methoxy-1-methylpyrrolo[2,3-c]pyridine-2-carboxylic acid
CID 105458405
tert-butyl 3-[[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]methylidene]azetidine-1-carboxylate
CID 178111885
tert-butyl 6-methoxy-3-methyl-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 153373718
tert-butyl 3-carbamoyl-5-methoxypyrrolo[3,2-b]pyridine-1-carboxylate
CID 144820320
tert-butyl 3-hydroxy-3-(6-methoxy-4-methyl-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171960268
2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl]pyridine-4-carboxylic acid
CID 44558094
[2-methoxy-7-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-d]pyrimidin-6-yl]boronic acid
CID 153352048
tert-butyl 3-[[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]methyl]azetidine-1-carboxylate
CID 178111804
tert-butyl 2-chloro-5-methylbenzimidazole-1-carboxylate
CID 23441269

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-ethynyl-5-methoxypyrrolo[2,3-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 2-ethynyl-5-methoxypyrrolo[2,3-c]pyridine-1-carboxylate (CID 170434557) is tert-butyl 2-ethynyl-5-methoxypyrrolo[2,3-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-ethynyl-5-methoxypyrrolo[2,3-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 2-ethynyl-5-methoxypyrrolo[2,3-c]pyridine-1-carboxylate is C#Cc1cc2cc(OC)ncc2n1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-ethynyl-5-methoxypyrrolo[2,3-c]pyridine-1-carboxylate?
The InChIKey is HJBUEAZMSUNAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-6-11-7-10-8-13(19-5)16-9-12(10)17(11)14(18)20-15(2,3)4/h1,7-9H,2-5H3.
What are the key properties of tert-butyl 2-ethynyl-5-methoxypyrrolo[2,3-c]pyridine-1-carboxylate?
tert-butyl 2-ethynyl-5-methoxypyrrolo[2,3-c]pyridine-1-carboxylate has a molecular weight of 272.30 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-ethynyl-5-methoxypyrrolo[2,3-c]pyridine-1-carboxylate is sourced from PubChem (CID 170434557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).