[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate

C19H21ClN2O4 — CID 3373731

IUPAC[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2cccnc2Cl)c(C)n1CC1CCCO1
InChIInChI=1S/C19H21ClN2O4/c1-12-9-16(13(2)22(12)10-14-5-4-8-25-14)17(23)11-26-19(24)15-6-3-7-21-18(15)20/h3,6-7,9,14H,4-5,8,10-11H2,1-2H3
InChIKeyKVRQCHNFLOHHIG-UHFFFAOYSA-N
MW376.84 g/mol
LogP3.37
Rot. Bonds6

About [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate

[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate (PubChem CID 3373731) has the molecular formula C19H21ClN2O4 and a molecular weight of 376.84 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate
PubChem CID3373731
Molecular FormulaC19H21ClN2O4
Molecular Weight376.84 g/mol
Exact Mass376.12
IUPAC Name[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2cccnc2Cl)c(C)n1CC1CCCO1
InChIInChI=1S/C19H21ClN2O4/c1-12-9-16(13(2)22(12)10-14-5-4-8-25-14)17(23)11-26-19(24)15-6-3-7-21-18(15)20/h3,6-7,9,14H,4-5,8,10-11H2,1-2H3
InChIKeyKVRQCHNFLOHHIG-UHFFFAOYSA-N
XLogP3.37
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate (CID 3373731) is [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate is Cc1cc(C(=O)COC(=O)c2cccnc2Cl)c(C)n1CC1CCCO1.
What is the InChIKey of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The InChIKey is KVRQCHNFLOHHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O4/c1-12-9-16(13(2)22(12)10-14-5-4-8-25-14)17(23)11-26-19(24)15-6-3-7-21-18(15)20/h3,6-7,9,14H,4-5,8,10-11H2,1-2H3.
What are the key properties of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate has a molecular weight of 376.84 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 3373731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).