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

C22H25FN2O2 — CID 58086628

IUPAC3-[[4-(2-cyclopentylethoxy)-2-fluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cc(Cc2c[nH]c3ncccc23)c(F)cc1OCCC1CCCC1
InChIInChI=1S/C22H25FN2O2/c1-26-20-12-16(11-17-14-25-22-18(17)7-4-9-24-22)19(23)13-21(20)27-10-8-15-5-2-3-6-15/h4,7,9,12-15H,2-3,5-6,8,10-11H2,1H3,(H,24,25)
InChIKeyGIQKPTFZIWLOSI-UHFFFAOYSA-N
MW368.45 g/mol
LogP5.26
Rot. Bonds7

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

3-[[4-(2-cyclopentylethoxy)-2-fluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 58086628) has the molecular formula C22H25FN2O2 and a molecular weight of 368.45 g/mol. Its IUPAC name is 3-[[4-(2-cyclopentylethoxy)-2-fluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[[4-(2-cyclopentylethoxy)-2-fluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID58086628
Molecular FormulaC22H25FN2O2
Molecular Weight368.45 g/mol
Exact Mass368.19
IUPAC Name3-[[4-(2-cyclopentylethoxy)-2-fluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cc(Cc2c[nH]c3ncccc23)c(F)cc1OCCC1CCCC1
InChIInChI=1S/C22H25FN2O2/c1-26-20-12-16(11-17-14-25-22-18(17)7-4-9-24-22)19(23)13-21(20)27-10-8-15-5-2-3-6-15/h4,7,9,12-15H,2-3,5-6,8,10-11H2,1H3,(H,24,25)
InChIKeyGIQKPTFZIWLOSI-UHFFFAOYSA-N
XLogP5.26
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.45
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-cyclopentylethoxy)-2-fluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[[4-(2-cyclopentylethoxy)-2-fluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine (CID 58086628) is 3-[[4-(2-cyclopentylethoxy)-2-fluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[[4-(2-cyclopentylethoxy)-2-fluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[[4-(2-cyclopentylethoxy)-2-fluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine is COc1cc(Cc2c[nH]c3ncccc23)c(F)cc1OCCC1CCCC1.
What is the InChIKey of 3-[[4-(2-cyclopentylethoxy)-2-fluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is GIQKPTFZIWLOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O2/c1-26-20-12-16(11-17-14-25-22-18(17)7-4-9-24-22)19(23)13-21(20)27-10-8-15-5-2-3-6-15/h4,7,9,12-15H,2-3,5-6,8,10-11H2,1H3,(H,24,25).
What are the key properties of 3-[[4-(2-cyclopentylethoxy)-2-fluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine?
3-[[4-(2-cyclopentylethoxy)-2-fluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 368.45 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-cyclopentylethoxy)-2-fluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 58086628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).