butyl 4-chloropyrrolo[2,3-b]pyridine-1-carboxylate

C12H13ClN2O2 — CID 154364766

IUPACbutyl 4-chloropyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCCCCOC(=O)n1ccc2c(Cl)ccnc21
InChIInChI=1S/C12H13ClN2O2/c1-2-3-8-17-12(16)15-7-5-9-10(13)4-6-14-11(9)15/h4-7H,2-3,8H2,1H3
InChIKeyFAMLONSNVRTOBP-UHFFFAOYSA-N
MW252.70 g/mol
LogP3.47
Rot. Bonds3

About butyl 4-chloropyrrolo[2,3-b]pyridine-1-carboxylate

butyl 4-chloropyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 154364766) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is butyl 4-chloropyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-chloropyrrolo[2,3-b]pyridine-1-carboxylate
PubChem CID154364766
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Namebutyl 4-chloropyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCCCCOC(=O)n1ccc2c(Cl)ccnc21
InChIInChI=1S/C12H13ClN2O2/c1-2-3-8-17-12(16)15-7-5-9-10(13)4-6-14-11(9)15/h4-7H,2-3,8H2,1H3
InChIKeyFAMLONSNVRTOBP-UHFFFAOYSA-N
XLogP3.47
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 4-chloropyrrolo[2,3-b]pyridine-1-carboxylate?
The IUPAC name of butyl 4-chloropyrrolo[2,3-b]pyridine-1-carboxylate (CID 154364766) is butyl 4-chloropyrrolo[2,3-b]pyridine-1-carboxylate.
What is the SMILES notation for butyl 4-chloropyrrolo[2,3-b]pyridine-1-carboxylate?
The canonical SMILES for butyl 4-chloropyrrolo[2,3-b]pyridine-1-carboxylate is CCCCOC(=O)n1ccc2c(Cl)ccnc21.
What is the InChIKey of butyl 4-chloropyrrolo[2,3-b]pyridine-1-carboxylate?
The InChIKey is FAMLONSNVRTOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-2-3-8-17-12(16)15-7-5-9-10(13)4-6-14-11(9)15/h4-7H,2-3,8H2,1H3.
What are the key properties of butyl 4-chloropyrrolo[2,3-b]pyridine-1-carboxylate?
butyl 4-chloropyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 252.70 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-chloropyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 154364766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).