6-chloro-4-ethynyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

C10H6ClN3O — CID 168948253

IUPAC6-chloro-4-ethynyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESC#Cc1c(C(N)=O)c(Cl)nc2[nH]ccc12
InChIInChI=1S/C10H6ClN3O/c1-2-5-6-3-4-13-10(6)14-8(11)7(5)9(12)15/h1,3-4H,(H2,12,15)(H,13,14)
InChIKeyKLTLOKSNXJSYNU-UHFFFAOYSA-N
MW219.63 g/mol
LogP1.30
Rot. Bonds1

About 6-chloro-4-ethynyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

6-chloro-4-ethynyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 168948253) has the molecular formula C10H6ClN3O and a molecular weight of 219.63 g/mol. Its IUPAC name is 6-chloro-4-ethynyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name6-chloro-4-ethynyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID168948253
Molecular FormulaC10H6ClN3O
Molecular Weight219.63 g/mol
Exact Mass219.02
IUPAC Name6-chloro-4-ethynyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESC#Cc1c(C(N)=O)c(Cl)nc2[nH]ccc12
InChIInChI=1S/C10H6ClN3O/c1-2-5-6-3-4-13-10(6)14-8(11)7(5)9(12)15/h1,3-4H,(H2,12,15)(H,13,14)
InChIKeyKLTLOKSNXJSYNU-UHFFFAOYSA-N
XLogP1.30
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.63
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-ethynyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of 6-chloro-4-ethynyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 168948253) is 6-chloro-4-ethynyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for 6-chloro-4-ethynyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for 6-chloro-4-ethynyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is C#Cc1c(C(N)=O)c(Cl)nc2[nH]ccc12.
What is the InChIKey of 6-chloro-4-ethynyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is KLTLOKSNXJSYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClN3O/c1-2-5-6-3-4-13-10(6)14-8(11)7(5)9(12)15/h1,3-4H,(H2,12,15)(H,13,14).
What are the key properties of 6-chloro-4-ethynyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
6-chloro-4-ethynyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 219.63 g/mol, XLogP of 1.30, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-ethynyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 168948253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).