1-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxyethanone

C23H22FN3O3 — CID 90412531

IUPAC1-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxyethanone
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CC4CN(C(=O)CO)CC4C3)cc12
InChIInChI=1S/C23H22FN3O3/c1-30-21-3-2-16(24)8-18(21)17-4-5-25-23-19(17)9-20(26-23)13-6-14-10-27(22(29)12-28)11-15(14)7-13/h2-6,8-9,14-15,28H,7,10-12H2,1H3,(H,25,26)
InChIKeyIZNQJPJHBXPMMF-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.23
Rot. Bonds4

About 1-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxyethanone

1-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxyethanone (PubChem CID 90412531) has the molecular formula C23H22FN3O3 and a molecular weight of 407.45 g/mol. Its IUPAC name is 1-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxyethanone
PubChem CID90412531
Molecular FormulaC23H22FN3O3
Molecular Weight407.45 g/mol
Exact Mass407.16
IUPAC Name1-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxyethanone
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CC4CN(C(=O)CO)CC4C3)cc12
InChIInChI=1S/C23H22FN3O3/c1-30-21-3-2-16(24)8-18(21)17-4-5-25-23-19(17)9-20(26-23)13-6-14-10-27(22(29)12-28)11-15(14)7-13/h2-6,8-9,14-15,28H,7,10-12H2,1H3,(H,25,26)
InChIKeyIZNQJPJHBXPMMF-UHFFFAOYSA-N
XLogP3.23
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxyethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxyethanone?
The IUPAC name of 1-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxyethanone (CID 90412531) is 1-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxyethanone is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CC4CN(C(=O)CO)CC4C3)cc12.
What is the InChIKey of 1-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxyethanone?
The InChIKey is IZNQJPJHBXPMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3/c1-30-21-3-2-16(24)8-18(21)17-4-5-25-23-19(17)9-20(26-23)13-6-14-10-27(22(29)12-28)11-15(14)7-13/h2-6,8-9,14-15,28H,7,10-12H2,1H3,(H,25,26).
What are the key properties of 1-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxyethanone?
1-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxyethanone has a molecular weight of 407.45 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxyethanone is sourced from PubChem (CID 90412531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).