methyl 1-but-2-ynyl-6-chloropyrrolo[2,3-b]pyridine-4-carboxylate

C13H11ClN2O2 — CID 169206871

IUPACmethyl 1-but-2-ynyl-6-chloropyrrolo[2,3-b]pyridine-4-carboxylate
SMILESCC#CCn1ccc2c(C(=O)OC)cc(Cl)nc21
InChIInChI=1S/C13H11ClN2O2/c1-3-4-6-16-7-5-9-10(13(17)18-2)8-11(14)15-12(9)16/h5,7-8H,6H2,1-2H3
InChIKeyRFYFBOJKOMIPAY-UHFFFAOYSA-N
MW262.70 g/mol
LogP2.50
Rot. Bonds2

About methyl 1-but-2-ynyl-6-chloropyrrolo[2,3-b]pyridine-4-carboxylate

methyl 1-but-2-ynyl-6-chloropyrrolo[2,3-b]pyridine-4-carboxylate (PubChem CID 169206871) has the molecular formula C13H11ClN2O2 and a molecular weight of 262.70 g/mol. Its IUPAC name is methyl 1-but-2-ynyl-6-chloropyrrolo[2,3-b]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-but-2-ynyl-6-chloropyrrolo[2,3-b]pyridine-4-carboxylate
PubChem CID169206871
Molecular FormulaC13H11ClN2O2
Molecular Weight262.70 g/mol
Exact Mass262.05
IUPAC Namemethyl 1-but-2-ynyl-6-chloropyrrolo[2,3-b]pyridine-4-carboxylate
SMILESCC#CCn1ccc2c(C(=O)OC)cc(Cl)nc21
InChIInChI=1S/C13H11ClN2O2/c1-3-4-6-16-7-5-9-10(13(17)18-2)8-11(14)15-12(9)16/h5,7-8H,6H2,1-2H3
InChIKeyRFYFBOJKOMIPAY-UHFFFAOYSA-N
XLogP2.50
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.70
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 6-chloro-1-(cyanomethyl)pyrrolo[2,3-b]pyridine-4-carboxylate
CID 169206454
methyl 6-chloro-1-methylpyrrolo[2,3-b]pyridine-4-carboxylate
CID 169206521
methyl 6-chloro-1-(1,1-dioxothietan-3-yl)pyrrolo[2,3-b]pyridine-4-carboxylate
CID 169206614
methyl 2-chloroquinoline-4-carboxylate
CID 5202936
methyl 2-chloro-6-fluoroquinoline-4-carboxylate
CID 50742482
methyl 2-amino-3-but-2-ynyl-5-chlorobenzoate
CID 69343000
methyl 2-but-2-ynoxy-5-chlorobenzoate
CID 121012121
methyl 6-chloro-2-[(4-methoxyphenyl)methyl]-3-oxopyridazine-4-carboxylate
CID 171648200
methyl 3-chloropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 102287162
2-(6-chloro-4-formylpyrrolo[2,3-b]pyridin-1-yl)-N,N-dimethylacetamide
CID 169206695
methyl 2-but-2-ynylsulfanylbenzoate
CID 162192768
N-but-2-ynyl-2,6-dichloropyridine-4-carboxamide
CID 115866916

Frequently Asked Questions

What is the IUPAC name of methyl 1-but-2-ynyl-6-chloropyrrolo[2,3-b]pyridine-4-carboxylate?
The IUPAC name of methyl 1-but-2-ynyl-6-chloropyrrolo[2,3-b]pyridine-4-carboxylate (CID 169206871) is methyl 1-but-2-ynyl-6-chloropyrrolo[2,3-b]pyridine-4-carboxylate.
What is the SMILES notation for methyl 1-but-2-ynyl-6-chloropyrrolo[2,3-b]pyridine-4-carboxylate?
The canonical SMILES for methyl 1-but-2-ynyl-6-chloropyrrolo[2,3-b]pyridine-4-carboxylate is CC#CCn1ccc2c(C(=O)OC)cc(Cl)nc21.
What is the InChIKey of methyl 1-but-2-ynyl-6-chloropyrrolo[2,3-b]pyridine-4-carboxylate?
The InChIKey is RFYFBOJKOMIPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O2/c1-3-4-6-16-7-5-9-10(13(17)18-2)8-11(14)15-12(9)16/h5,7-8H,6H2,1-2H3.
What are the key properties of methyl 1-but-2-ynyl-6-chloropyrrolo[2,3-b]pyridine-4-carboxylate?
methyl 1-but-2-ynyl-6-chloropyrrolo[2,3-b]pyridine-4-carboxylate has a molecular weight of 262.70 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-but-2-ynyl-6-chloropyrrolo[2,3-b]pyridine-4-carboxylate is sourced from PubChem (CID 169206871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).