2-[(S)-(5-fluoro-2-hydroxyphenyl)-(1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-3H-isoindol-1-one

C22H16FN3O2 — CID 146380972

IUPAC2-[(S)-(5-fluoro-2-hydroxyphenyl)-(1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1[C@H](c1cc2cccnc2[nH]1)c1cc(F)ccc1O
InChIInChI=1S/C22H16FN3O2/c23-15-7-8-19(27)17(11-15)20(18-10-13-5-3-9-24-21(13)25-18)26-12-14-4-1-2-6-16(14)22(26)28/h1-11,20,27H,12H2,(H,24,25)/t20-/m0/s1
InChIKeyCNRCNXUFGNAYRC-FQEVSTJZSA-N
MW373.39 g/mol
LogP4.15
Rot. Bonds3

About 2-[(S)-(5-fluoro-2-hydroxyphenyl)-(1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-3H-isoindol-1-one

2-[(S)-(5-fluoro-2-hydroxyphenyl)-(1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-3H-isoindol-1-one (PubChem CID 146380972) has the molecular formula C22H16FN3O2 and a molecular weight of 373.39 g/mol. Its IUPAC name is 2-[(S)-(5-fluoro-2-hydroxyphenyl)-(1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(S)-(5-fluoro-2-hydroxyphenyl)-(1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-3H-isoindol-1-one
PubChem CID146380972
Molecular FormulaC22H16FN3O2
Molecular Weight373.39 g/mol
Exact Mass373.12
IUPAC Name2-[(S)-(5-fluoro-2-hydroxyphenyl)-(1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1[C@H](c1cc2cccnc2[nH]1)c1cc(F)ccc1O
InChIInChI=1S/C22H16FN3O2/c23-15-7-8-19(27)17(11-15)20(18-10-13-5-3-9-24-21(13)25-18)26-12-14-4-1-2-6-16(14)22(26)28/h1-11,20,27H,12H2,(H,24,25)/t20-/m0/s1
InChIKeyCNRCNXUFGNAYRC-FQEVSTJZSA-N
XLogP4.15
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(S)-(5-fluoro-2-hydroxyphenyl)-(1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-3H-isoindol-1-one?
The IUPAC name of 2-[(S)-(5-fluoro-2-hydroxyphenyl)-(1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-3H-isoindol-1-one (CID 146380972) is 2-[(S)-(5-fluoro-2-hydroxyphenyl)-(1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(S)-(5-fluoro-2-hydroxyphenyl)-(1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(S)-(5-fluoro-2-hydroxyphenyl)-(1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-3H-isoindol-1-one is O=C1c2ccccc2CN1[C@H](c1cc2cccnc2[nH]1)c1cc(F)ccc1O.
What is the InChIKey of 2-[(S)-(5-fluoro-2-hydroxyphenyl)-(1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-3H-isoindol-1-one?
The InChIKey is CNRCNXUFGNAYRC-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H16FN3O2/c23-15-7-8-19(27)17(11-15)20(18-10-13-5-3-9-24-21(13)25-18)26-12-14-4-1-2-6-16(14)22(26)28/h1-11,20,27H,12H2,(H,24,25)/t20-/m0/s1.
What are the key properties of 2-[(S)-(5-fluoro-2-hydroxyphenyl)-(1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-3H-isoindol-1-one?
2-[(S)-(5-fluoro-2-hydroxyphenyl)-(1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-3H-isoindol-1-one has a molecular weight of 373.39 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-(5-fluoro-2-hydroxyphenyl)-(1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 146380972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).