N-(2-hydroxyethyl)-3-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide

C28H23N3O3 — CID 59812103

IUPACN-(2-hydroxyethyl)-3-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
SMILESO=C(NCCO)c1cccc(-c2c[nH]c3ncc(-c4ccccc4Oc4ccccc4)cc23)c1
InChIInChI=1S/C28H23N3O3/c32-14-13-29-28(33)20-8-6-7-19(15-20)25-18-31-27-24(25)16-21(17-30-27)23-11-4-5-12-26(23)34-22-9-2-1-3-10-22/h1-12,15-18,32H,13-14H2,(H,29,33)(H,30,31)
InChIKeyOWHLRGFDRGROHR-UHFFFAOYSA-N
MW449.51 g/mol
LogP5.41
Rot. Bonds7

About N-(2-hydroxyethyl)-3-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide

N-(2-hydroxyethyl)-3-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide (PubChem CID 59812103) has the molecular formula C28H23N3O3 and a molecular weight of 449.51 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-3-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-3-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
PubChem CID59812103
Molecular FormulaC28H23N3O3
Molecular Weight449.51 g/mol
Exact Mass449.17
IUPAC NameN-(2-hydroxyethyl)-3-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
SMILESO=C(NCCO)c1cccc(-c2c[nH]c3ncc(-c4ccccc4Oc4ccccc4)cc23)c1
InChIInChI=1S/C28H23N3O3/c32-14-13-29-28(33)20-8-6-7-19(15-20)25-18-31-27-24(25)16-21(17-30-27)23-11-4-5-12-26(23)34-22-9-2-1-3-10-22/h1-12,15-18,32H,13-14H2,(H,29,33)(H,30,31)
InChIKeyOWHLRGFDRGROHR-UHFFFAOYSA-N
XLogP5.41
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-3-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?
The IUPAC name of N-(2-hydroxyethyl)-3-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide (CID 59812103) is N-(2-hydroxyethyl)-3-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide.
What is the SMILES notation for N-(2-hydroxyethyl)-3-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?
The canonical SMILES for N-(2-hydroxyethyl)-3-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide is O=C(NCCO)c1cccc(-c2c[nH]c3ncc(-c4ccccc4Oc4ccccc4)cc23)c1.
What is the InChIKey of N-(2-hydroxyethyl)-3-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?
The InChIKey is OWHLRGFDRGROHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O3/c32-14-13-29-28(33)20-8-6-7-19(15-20)25-18-31-27-24(25)16-21(17-30-27)23-11-4-5-12-26(23)34-22-9-2-1-3-10-22/h1-12,15-18,32H,13-14H2,(H,29,33)(H,30,31).
What are the key properties of N-(2-hydroxyethyl)-3-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?
N-(2-hydroxyethyl)-3-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide has a molecular weight of 449.51 g/mol, XLogP of 5.41, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-3-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide is sourced from PubChem (CID 59812103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).