[3-chloro-6-(4-methylphenyl)-4-pyrrol-1-yl-2-pyridinyl] hydrogen carbonate

C17H13ClN2O3 — CID 68648848

IUPAC[3-chloro-6-(4-methylphenyl)-4-pyrrol-1-yl-2-pyridinyl] hydrogen carbonate
SMILESCc1ccc(-c2cc(-n3cccc3)c(Cl)c(OC(=O)O)n2)cc1
InChIInChI=1S/C17H13ClN2O3/c1-11-4-6-12(7-5-11)13-10-14(20-8-2-3-9-20)15(18)16(19-13)23-17(21)22/h2-10H,1H3,(H,21,22)
InChIKeyVJYZRNRIAWAQMQ-UHFFFAOYSA-N
MW328.76 g/mol
LogP4.56
Rot. Bonds3

About [3-chloro-6-(4-methylphenyl)-4-pyrrol-1-yl-2-pyridinyl] hydrogen carbonate

[3-chloro-6-(4-methylphenyl)-4-pyrrol-1-yl-2-pyridinyl] hydrogen carbonate (PubChem CID 68648848) has the molecular formula C17H13ClN2O3 and a molecular weight of 328.76 g/mol. Its IUPAC name is [3-chloro-6-(4-methylphenyl)-4-pyrrol-1-yl-2-pyridinyl] hydrogen carbonate.

Molecular Properties

Compound Name[3-chloro-6-(4-methylphenyl)-4-pyrrol-1-yl-2-pyridinyl] hydrogen carbonate
PubChem CID68648848
Molecular FormulaC17H13ClN2O3
Molecular Weight328.76 g/mol
Exact Mass328.06
IUPAC Name[3-chloro-6-(4-methylphenyl)-4-pyrrol-1-yl-2-pyridinyl] hydrogen carbonate
SMILESCc1ccc(-c2cc(-n3cccc3)c(Cl)c(OC(=O)O)n2)cc1
InChIInChI=1S/C17H13ClN2O3/c1-11-4-6-12(7-5-11)13-10-14(20-8-2-3-9-20)15(18)16(19-13)23-17(21)22/h2-10H,1H3,(H,21,22)
InChIKeyVJYZRNRIAWAQMQ-UHFFFAOYSA-N
XLogP4.56
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-chloro-6-(4-methylphenyl)-4-pyrrol-1-yl-2-pyridinyl] hydrogen carbonate 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 [3-chloro-6-(4-methylphenyl)-4-pyrrol-1-yl-2-pyridinyl] hydrogen carbonate?
The IUPAC name of [3-chloro-6-(4-methylphenyl)-4-pyrrol-1-yl-2-pyridinyl] hydrogen carbonate (CID 68648848) is [3-chloro-6-(4-methylphenyl)-4-pyrrol-1-yl-2-pyridinyl] hydrogen carbonate.
What is the SMILES notation for [3-chloro-6-(4-methylphenyl)-4-pyrrol-1-yl-2-pyridinyl] hydrogen carbonate?
The canonical SMILES for [3-chloro-6-(4-methylphenyl)-4-pyrrol-1-yl-2-pyridinyl] hydrogen carbonate is Cc1ccc(-c2cc(-n3cccc3)c(Cl)c(OC(=O)O)n2)cc1.
What is the InChIKey of [3-chloro-6-(4-methylphenyl)-4-pyrrol-1-yl-2-pyridinyl] hydrogen carbonate?
The InChIKey is VJYZRNRIAWAQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O3/c1-11-4-6-12(7-5-11)13-10-14(20-8-2-3-9-20)15(18)16(19-13)23-17(21)22/h2-10H,1H3,(H,21,22).
What are the key properties of [3-chloro-6-(4-methylphenyl)-4-pyrrol-1-yl-2-pyridinyl] hydrogen carbonate?
[3-chloro-6-(4-methylphenyl)-4-pyrrol-1-yl-2-pyridinyl] hydrogen carbonate has a molecular weight of 328.76 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-6-(4-methylphenyl)-4-pyrrol-1-yl-2-pyridinyl] hydrogen carbonate is sourced from PubChem (CID 68648848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).