[2-(5-fluoro-2-methylphenoxy)-1-phenyl-4-propylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone

C28H29FN4O2 — CID 56678906

IUPAC[2-(5-fluoro-2-methylphenoxy)-1-phenyl-4-propylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone
SMILESCCCc1ccnc2c1c(C(=O)N1CCNCC1)c(Oc1cc(F)ccc1C)n2-c1ccccc1
InChIInChI=1S/C28H29FN4O2/c1-3-7-20-12-13-31-26-24(20)25(27(34)32-16-14-30-15-17-32)28(33(26)22-8-5-4-6-9-22)35-23-18-21(29)11-10-19(23)2/h4-6,8-13,18,30H,3,7,14-17H2,1-2H3
InChIKeyYEYFUMWNQOEBOO-UHFFFAOYSA-N
MW472.56 g/mol
LogP5.26
Rot. Bonds6

About [2-(5-fluoro-2-methylphenoxy)-1-phenyl-4-propylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone

[2-(5-fluoro-2-methylphenoxy)-1-phenyl-4-propylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone (PubChem CID 56678906) has the molecular formula C28H29FN4O2 and a molecular weight of 472.56 g/mol. Its IUPAC name is [2-(5-fluoro-2-methylphenoxy)-1-phenyl-4-propylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[2-(5-fluoro-2-methylphenoxy)-1-phenyl-4-propylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone
PubChem CID56678906
Molecular FormulaC28H29FN4O2
Molecular Weight472.56 g/mol
Exact Mass472.23
IUPAC Name[2-(5-fluoro-2-methylphenoxy)-1-phenyl-4-propylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone
SMILESCCCc1ccnc2c1c(C(=O)N1CCNCC1)c(Oc1cc(F)ccc1C)n2-c1ccccc1
InChIInChI=1S/C28H29FN4O2/c1-3-7-20-12-13-31-26-24(20)25(27(34)32-16-14-30-15-17-32)28(33(26)22-8-5-4-6-9-22)35-23-18-21(29)11-10-19(23)2/h4-6,8-13,18,30H,3,7,14-17H2,1-2H3
InChIKeyYEYFUMWNQOEBOO-UHFFFAOYSA-N
XLogP5.26
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.56
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(5-fluoro-2-methylphenoxy)-1-phenyl-4-propylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone?
The IUPAC name of [2-(5-fluoro-2-methylphenoxy)-1-phenyl-4-propylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone (CID 56678906) is [2-(5-fluoro-2-methylphenoxy)-1-phenyl-4-propylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [2-(5-fluoro-2-methylphenoxy)-1-phenyl-4-propylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [2-(5-fluoro-2-methylphenoxy)-1-phenyl-4-propylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone is CCCc1ccnc2c1c(C(=O)N1CCNCC1)c(Oc1cc(F)ccc1C)n2-c1ccccc1.
What is the InChIKey of [2-(5-fluoro-2-methylphenoxy)-1-phenyl-4-propylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone?
The InChIKey is YEYFUMWNQOEBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O2/c1-3-7-20-12-13-31-26-24(20)25(27(34)32-16-14-30-15-17-32)28(33(26)22-8-5-4-6-9-22)35-23-18-21(29)11-10-19(23)2/h4-6,8-13,18,30H,3,7,14-17H2,1-2H3.
What are the key properties of [2-(5-fluoro-2-methylphenoxy)-1-phenyl-4-propylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone?
[2-(5-fluoro-2-methylphenoxy)-1-phenyl-4-propylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone has a molecular weight of 472.56 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-fluoro-2-methylphenoxy)-1-phenyl-4-propylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 56678906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).