3-(3-fluoro-2-methoxyphenyl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine

C25H26FN3OS — CID 90221056

IUPAC3-(3-fluoro-2-methoxyphenyl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1c(F)cccc1-c1c[nH]c2ncc(-c3ccc(C(C)N4CCCCC4)s3)cc12
InChIInChI=1S/C25H26FN3OS/c1-16(29-11-4-3-5-12-29)22-9-10-23(31-22)17-13-19-20(15-28-25(19)27-14-17)18-7-6-8-21(26)24(18)30-2/h6-10,13-16H,3-5,11-12H2,1-2H3,(H,27,28)
InChIKeyYROIYULPQFSYMO-UHFFFAOYSA-N
MW435.57 g/mol
LogP6.65
Rot. Bonds5

About 3-(3-fluoro-2-methoxyphenyl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine

3-(3-fluoro-2-methoxyphenyl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90221056) has the molecular formula C25H26FN3OS and a molecular weight of 435.57 g/mol. Its IUPAC name is 3-(3-fluoro-2-methoxyphenyl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(3-fluoro-2-methoxyphenyl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID90221056
Molecular FormulaC25H26FN3OS
Molecular Weight435.57 g/mol
Exact Mass435.18
IUPAC Name3-(3-fluoro-2-methoxyphenyl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1c(F)cccc1-c1c[nH]c2ncc(-c3ccc(C(C)N4CCCCC4)s3)cc12
InChIInChI=1S/C25H26FN3OS/c1-16(29-11-4-3-5-12-29)22-9-10-23(31-22)17-13-19-20(15-28-25(19)27-14-17)18-7-6-8-21(26)24(18)30-2/h6-10,13-16H,3-5,11-12H2,1-2H3,(H,27,28)
InChIKeyYROIYULPQFSYMO-UHFFFAOYSA-N
XLogP6.65
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-2-methoxyphenyl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(3-fluoro-2-methoxyphenyl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine (CID 90221056) is 3-(3-fluoro-2-methoxyphenyl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(3-fluoro-2-methoxyphenyl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(3-fluoro-2-methoxyphenyl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine is COc1c(F)cccc1-c1c[nH]c2ncc(-c3ccc(C(C)N4CCCCC4)s3)cc12.
What is the InChIKey of 3-(3-fluoro-2-methoxyphenyl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is YROIYULPQFSYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3OS/c1-16(29-11-4-3-5-12-29)22-9-10-23(31-22)17-13-19-20(15-28-25(19)27-14-17)18-7-6-8-21(26)24(18)30-2/h6-10,13-16H,3-5,11-12H2,1-2H3,(H,27,28).
What are the key properties of 3-(3-fluoro-2-methoxyphenyl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine?
3-(3-fluoro-2-methoxyphenyl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 435.57 g/mol, XLogP of 6.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-2-methoxyphenyl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90221056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).