2-(6-chloropyrimidin-4-yl)indole-1-carboxylate

C13H7ClN3O2- — CID 86726280

IUPAC2-(6-chloropyrimidin-4-yl)indole-1-carboxylate
SMILESO=C([O-])n1c(-c2cc(Cl)ncn2)cc2ccccc21
InChIInChI=1S/C13H8ClN3O2/c14-12-6-9(15-7-16-12)11-5-8-3-1-2-4-10(8)17(11)13(18)19/h1-7H,(H,18,19)/p-1
InChIKeyBXRQPJQHMKRODE-UHFFFAOYSA-M
MW272.67 g/mol
LogP1.94
Rot. Bonds1

About 2-(6-chloropyrimidin-4-yl)indole-1-carboxylate

2-(6-chloropyrimidin-4-yl)indole-1-carboxylate (PubChem CID 86726280) has the molecular formula C13H7ClN3O2- and a molecular weight of 272.67 g/mol. Its IUPAC name is 2-(6-chloropyrimidin-4-yl)indole-1-carboxylate.

Molecular Properties

Compound Name2-(6-chloropyrimidin-4-yl)indole-1-carboxylate
PubChem CID86726280
Molecular FormulaC13H7ClN3O2-
Molecular Weight272.67 g/mol
Exact Mass272.02
IUPAC Name2-(6-chloropyrimidin-4-yl)indole-1-carboxylate
SMILESO=C([O-])n1c(-c2cc(Cl)ncn2)cc2ccccc21
InChIInChI=1S/C13H8ClN3O2/c14-12-6-9(15-7-16-12)11-5-8-3-1-2-4-10(8)17(11)13(18)19/h1-7H,(H,18,19)/p-1
InChIKeyBXRQPJQHMKRODE-UHFFFAOYSA-M
XLogP1.94
TPSA70.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.67
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(6-chloropyrimidin-4-yl)indole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloropyrimidin-4-yl)indole-1-carboxylate?
The IUPAC name of 2-(6-chloropyrimidin-4-yl)indole-1-carboxylate (CID 86726280) is 2-(6-chloropyrimidin-4-yl)indole-1-carboxylate.
What is the SMILES notation for 2-(6-chloropyrimidin-4-yl)indole-1-carboxylate?
The canonical SMILES for 2-(6-chloropyrimidin-4-yl)indole-1-carboxylate is O=C([O-])n1c(-c2cc(Cl)ncn2)cc2ccccc21.
What is the InChIKey of 2-(6-chloropyrimidin-4-yl)indole-1-carboxylate?
The InChIKey is BXRQPJQHMKRODE-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H8ClN3O2/c14-12-6-9(15-7-16-12)11-5-8-3-1-2-4-10(8)17(11)13(18)19/h1-7H,(H,18,19)/p-1.
What are the key properties of 2-(6-chloropyrimidin-4-yl)indole-1-carboxylate?
2-(6-chloropyrimidin-4-yl)indole-1-carboxylate has a molecular weight of 272.67 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloropyrimidin-4-yl)indole-1-carboxylate is sourced from PubChem (CID 86726280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).