3-[[4-(3-cyclopentylpropoxy)-2-fluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine

C23H27FN2O2 — CID 58086822

IUPAC3-[[4-(3-cyclopentylpropoxy)-2-fluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cc(Cc2c[nH]c3ncccc23)c(F)cc1OCCCC1CCCC1
InChIInChI=1S/C23H27FN2O2/c1-27-21-13-17(12-18-15-26-23-19(18)9-4-10-25-23)20(24)14-22(21)28-11-5-8-16-6-2-3-7-16/h4,9-10,13-16H,2-3,5-8,11-12H2,1H3,(H,25,26)
InChIKeyDSPMSEJXKFHFHX-UHFFFAOYSA-N
MW382.48 g/mol
LogP5.65
Rot. Bonds8

About 3-[[4-(3-cyclopentylpropoxy)-2-fluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine

3-[[4-(3-cyclopentylpropoxy)-2-fluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 58086822) has the molecular formula C23H27FN2O2 and a molecular weight of 382.48 g/mol. Its IUPAC name is 3-[[4-(3-cyclopentylpropoxy)-2-fluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[[4-(3-cyclopentylpropoxy)-2-fluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID58086822
Molecular FormulaC23H27FN2O2
Molecular Weight382.48 g/mol
Exact Mass382.21
IUPAC Name3-[[4-(3-cyclopentylpropoxy)-2-fluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cc(Cc2c[nH]c3ncccc23)c(F)cc1OCCCC1CCCC1
InChIInChI=1S/C23H27FN2O2/c1-27-21-13-17(12-18-15-26-23-19(18)9-4-10-25-23)20(24)14-22(21)28-11-5-8-16-6-2-3-7-16/h4,9-10,13-16H,2-3,5-8,11-12H2,1H3,(H,25,26)
InChIKeyDSPMSEJXKFHFHX-UHFFFAOYSA-N
XLogP5.65
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.48
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(3,4-dimethoxyphenyl)-7-methyl-5H-pyrrolo[2,3-b]pyrazine
CID 6538783
3-(3-methoxybenzyl)-1H-pyrrolo(2,3-b)pyridine
CID 24180722
6-Amino-2-(4-fluorophenyl)-4-benzyloxy-3-(4-pyridyl)-1h-pyrrolo[2,3-b]pyridine
CID 10386848
AAK1-IN-21b
CID 138393295
3-{1-[2-(2,3-Dihydro-benzo[1,4]dioxin-5-yloxy)-ethyl]-1,2,3,6-tetrahydro-pyridin-4-yl}-1H-pyrrolo[2,3-b]pyridine
CID 9842682
2-(4-Fluoro-phenyl)-4-(3-methoxy-benzyloxy)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-ylamine
CID 10789231
4-butoxy-2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine
CID 10833355
5-(3,4-Dimethoxyphenyl)-3-(4-pyridinyl)-1h-pyrrolo[2,3-b]pyridine
CID 11953179
7-Cyclopentyl-5-[4-(2-methoxy-phenoxy)-phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-ylamine
CID 19597382
4-butoxy-2-(4-fluorophenyl)-6-methoxy-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine
CID 44341384
3-(1-(4-phenoxybenzyl)piperidin-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 44413413
5-[5-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-amine
CID 46234188

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-cyclopentylpropoxy)-2-fluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[[4-(3-cyclopentylpropoxy)-2-fluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine (CID 58086822) is 3-[[4-(3-cyclopentylpropoxy)-2-fluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[[4-(3-cyclopentylpropoxy)-2-fluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[[4-(3-cyclopentylpropoxy)-2-fluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine is COc1cc(Cc2c[nH]c3ncccc23)c(F)cc1OCCCC1CCCC1.
What is the InChIKey of 3-[[4-(3-cyclopentylpropoxy)-2-fluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is DSPMSEJXKFHFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O2/c1-27-21-13-17(12-18-15-26-23-19(18)9-4-10-25-23)20(24)14-22(21)28-11-5-8-16-6-2-3-7-16/h4,9-10,13-16H,2-3,5-8,11-12H2,1H3,(H,25,26).
What are the key properties of 3-[[4-(3-cyclopentylpropoxy)-2-fluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine?
3-[[4-(3-cyclopentylpropoxy)-2-fluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 382.48 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-cyclopentylpropoxy)-2-fluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 58086822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).