2-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-6-(4-piperazin-1-ylphenyl)-3H-isoindol-1-one

C32H28FN5O2 — CID 146380964

IUPAC2-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-6-(4-piperazin-1-ylphenyl)-3H-isoindol-1-one
SMILESO=C1c2cc(-c3ccc(N4CCNCC4)cc3)ccc2CN1[C@@H](c1cc2cccnc2[nH]1)c1cc(F)ccc1O
InChIInChI=1S/C32H28FN5O2/c33-24-7-10-29(39)27(18-24)30(28-17-22-2-1-11-35-31(22)36-28)38-19-23-4-3-21(16-26(23)32(38)40)20-5-8-25(9-6-20)37-14-12-34-13-15-37/h1-11,16-18,30,34,39H,12-15,19H2,(H,35,36)/t30-/m1/s1
InChIKeyOZKFOJHZXNYFTA-SSEXGKCCSA-N
MW533.61 g/mol
LogP5.23
Rot. Bonds5

About 2-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-6-(4-piperazin-1-ylphenyl)-3H-isoindol-1-one

2-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-6-(4-piperazin-1-ylphenyl)-3H-isoindol-1-one (PubChem CID 146380964) has the molecular formula C32H28FN5O2 and a molecular weight of 533.61 g/mol. Its IUPAC name is 2-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-6-(4-piperazin-1-ylphenyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-6-(4-piperazin-1-ylphenyl)-3H-isoindol-1-one
PubChem CID146380964
Molecular FormulaC32H28FN5O2
Molecular Weight533.61 g/mol
Exact Mass533.22
IUPAC Name2-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-6-(4-piperazin-1-ylphenyl)-3H-isoindol-1-one
SMILESO=C1c2cc(-c3ccc(N4CCNCC4)cc3)ccc2CN1[C@@H](c1cc2cccnc2[nH]1)c1cc(F)ccc1O
InChIInChI=1S/C32H28FN5O2/c33-24-7-10-29(39)27(18-24)30(28-17-22-2-1-11-35-31(22)36-28)38-19-23-4-3-21(16-26(23)32(38)40)20-5-8-25(9-6-20)37-14-12-34-13-15-37/h1-11,16-18,30,34,39H,12-15,19H2,(H,35,36)/t30-/m1/s1
InChIKeyOZKFOJHZXNYFTA-SSEXGKCCSA-N
XLogP5.23
TPSA84.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.61
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-6-(4-piperazin-1-ylphenyl)-3H-isoindol-1-one?
The IUPAC name of 2-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-6-(4-piperazin-1-ylphenyl)-3H-isoindol-1-one (CID 146380964) is 2-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-6-(4-piperazin-1-ylphenyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-6-(4-piperazin-1-ylphenyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-6-(4-piperazin-1-ylphenyl)-3H-isoindol-1-one is O=C1c2cc(-c3ccc(N4CCNCC4)cc3)ccc2CN1[C@@H](c1cc2cccnc2[nH]1)c1cc(F)ccc1O.
What is the InChIKey of 2-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-6-(4-piperazin-1-ylphenyl)-3H-isoindol-1-one?
The InChIKey is OZKFOJHZXNYFTA-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H28FN5O2/c33-24-7-10-29(39)27(18-24)30(28-17-22-2-1-11-35-31(22)36-28)38-19-23-4-3-21(16-26(23)32(38)40)20-5-8-25(9-6-20)37-14-12-34-13-15-37/h1-11,16-18,30,34,39H,12-15,19H2,(H,35,36)/t30-/m1/s1.
What are the key properties of 2-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-6-(4-piperazin-1-ylphenyl)-3H-isoindol-1-one?
2-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-6-(4-piperazin-1-ylphenyl)-3H-isoindol-1-one has a molecular weight of 533.61 g/mol, XLogP of 5.23, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-6-(4-piperazin-1-ylphenyl)-3H-isoindol-1-one is sourced from PubChem (CID 146380964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).