3-(4-chlorobutyl)-3-(2-fluorophenyl)-5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-one

C18H18ClFN2O2 — CID 91097209

IUPAC3-(4-chlorobutyl)-3-(2-fluorophenyl)-5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-one
SMILESCOc1cnc2c(c1)C(CCCCCl)(c1ccccc1F)C(=O)N2
InChIInChI=1S/C18H18ClFN2O2/c1-24-12-10-14-16(21-11-12)22-17(23)18(14,8-4-5-9-19)13-6-2-3-7-15(13)20/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,21,22,23)
InChIKeyVQYMXRQCGMUFFR-UHFFFAOYSA-N
MW348.81 g/mol
LogP3.88
Rot. Bonds6

About 3-(4-chlorobutyl)-3-(2-fluorophenyl)-5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-one

3-(4-chlorobutyl)-3-(2-fluorophenyl)-5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-one (PubChem CID 91097209) has the molecular formula C18H18ClFN2O2 and a molecular weight of 348.81 g/mol. Its IUPAC name is 3-(4-chlorobutyl)-3-(2-fluorophenyl)-5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name3-(4-chlorobutyl)-3-(2-fluorophenyl)-5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-one
PubChem CID91097209
Molecular FormulaC18H18ClFN2O2
Molecular Weight348.81 g/mol
Exact Mass348.10
IUPAC Name3-(4-chlorobutyl)-3-(2-fluorophenyl)-5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-one
SMILESCOc1cnc2c(c1)C(CCCCCl)(c1ccccc1F)C(=O)N2
InChIInChI=1S/C18H18ClFN2O2/c1-24-12-10-14-16(21-11-12)22-17(23)18(14,8-4-5-9-19)13-6-2-3-7-15(13)20/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,21,22,23)
InChIKeyVQYMXRQCGMUFFR-UHFFFAOYSA-N
XLogP3.88
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorobutyl)-3-(2-fluorophenyl)-5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-one?
The IUPAC name of 3-(4-chlorobutyl)-3-(2-fluorophenyl)-5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-one (CID 91097209) is 3-(4-chlorobutyl)-3-(2-fluorophenyl)-5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-one.
What is the SMILES notation for 3-(4-chlorobutyl)-3-(2-fluorophenyl)-5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-one?
The canonical SMILES for 3-(4-chlorobutyl)-3-(2-fluorophenyl)-5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-one is COc1cnc2c(c1)C(CCCCCl)(c1ccccc1F)C(=O)N2.
What is the InChIKey of 3-(4-chlorobutyl)-3-(2-fluorophenyl)-5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-one?
The InChIKey is VQYMXRQCGMUFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2O2/c1-24-12-10-14-16(21-11-12)22-17(23)18(14,8-4-5-9-19)13-6-2-3-7-15(13)20/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,21,22,23).
What are the key properties of 3-(4-chlorobutyl)-3-(2-fluorophenyl)-5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-one?
3-(4-chlorobutyl)-3-(2-fluorophenyl)-5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-one has a molecular weight of 348.81 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorobutyl)-3-(2-fluorophenyl)-5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-one is sourced from PubChem (CID 91097209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).