1-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone

C21H22FN3O2 — CID 90412411

IUPAC1-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3CCCN(C(C)=O)C3)cc12
InChIInChI=1S/C21H22FN3O2/c1-13(26)25-9-3-4-14(12-25)19-11-18-16(7-8-23-21(18)24-19)17-10-15(22)5-6-20(17)27-2/h5-8,10-11,14H,3-4,9,12H2,1-2H3,(H,23,24)
InChIKeyIGVXVVPZCZQIAY-UHFFFAOYSA-N
MW367.42 g/mol
LogP4.10
Rot. Bonds3

About 1-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone

1-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone (PubChem CID 90412411) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is 1-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone
PubChem CID90412411
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Name1-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3CCCN(C(C)=O)C3)cc12
InChIInChI=1S/C21H22FN3O2/c1-13(26)25-9-3-4-14(12-25)19-11-18-16(7-8-23-21(18)24-19)17-10-15(22)5-6-20(17)27-2/h5-8,10-11,14H,3-4,9,12H2,1-2H3,(H,23,24)
InChIKeyIGVXVVPZCZQIAY-UHFFFAOYSA-N
XLogP4.10
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone (CID 90412411) is 1-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone is COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCCN(C(C)=O)C3)cc12.
What is the InChIKey of 1-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone?
The InChIKey is IGVXVVPZCZQIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2/c1-13(26)25-9-3-4-14(12-25)19-11-18-16(7-8-23-21(18)24-19)17-10-15(22)5-6-20(17)27-2/h5-8,10-11,14H,3-4,9,12H2,1-2H3,(H,23,24).
What are the key properties of 1-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone?
1-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone has a molecular weight of 367.42 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 90412411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).